2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate

C52H59BrN2O16 — CID 160848972

IUPAC2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1OCCO.OCCBr
InChIInChI=1S/C26H29NO8.C24H25NO7.C2H5BrO/c1-27(2)26(31)35-23-12-8-19(16-25(23)33-4)6-10-21(30)17-20(29)9-5-18-7-11-22(34-14-13-28)24(15-18)32-3;1-25(2)24(29)32-21-12-8-17(14-23(21)31-4)6-10-19(27)15-18(26)9-5-16-7-11-20(28)22(13-16)30-3;3-1-2-4/h5-12,15-16,28H,13-14,17H2,1-4H3;5-14,28H,15H2,1-4H3;4H,1-2H2/b2*9-5+,10-6+;
InChIKeySIZYIOXPPLALFW-RAUUXQRVSA-N
MW1047.95 g/mol
LogP7.49
Rot. Bonds22

About 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate

2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate (PubChem CID 160848972) has the molecular formula C52H59BrN2O16 and a molecular weight of 1047.95 g/mol. Its IUPAC name is 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
PubChem CID160848972
Molecular FormulaC52H59BrN2O16
Molecular Weight1047.95 g/mol
Exact Mass1046.30
IUPAC Name2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1OCCO.OCCBr
InChIInChI=1S/C26H29NO8.C24H25NO7.C2H5BrO/c1-27(2)26(31)35-23-12-8-19(16-25(23)33-4)6-10-21(30)17-20(29)9-5-18-7-11-22(34-14-13-28)24(15-18)32-3;1-25(2)24(29)32-21-12-8-17(14-23(21)31-4)6-10-19(27)15-18(26)9-5-16-7-11-20(28)22(13-16)30-3;3-1-2-4/h5-12,15-16,28H,13-14,17H2,1-4H3;5-14,28H,15H2,1-4H3;4H,1-2H2/b2*9-5+,10-6+;
InChIKeySIZYIOXPPLALFW-RAUUXQRVSA-N
XLogP7.49
TPSA234.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.95
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N-(2-aminoethyl)-N-methylcarbamate
CID 71504796
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
CID 71504243
CID 174827534
CID 174827534
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The IUPAC name of 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate (CID 160848972) is 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The canonical SMILES for 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1OCCO.OCCBr.
What is the InChIKey of 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
The InChIKey is SIZYIOXPPLALFW-RAUUXQRVSA-N. The full InChI is InChI=1S/C26H29NO8.C24H25NO7.C2H5BrO/c1-27(2)26(31)35-23-12-8-19(16-25(23)33-4)6-10-21(30)17-20(29)9-5-18-7-11-22(34-14-13-28)24(15-18)32-3;1-25(2)24(29)32-21-12-8-17(14-23(21)31-4)6-10-19(27)15-18(26)9-5-16-7-11-20(28)22(13-16)30-3;3-1-2-4/h5-12,15-16,28H,13-14,17H2,1-4H3;5-14,28H,15H2,1-4H3;4H,1-2H2/b2*9-5+,10-6+;.
What are the key properties of 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate?
2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate has a molecular weight of 1047.95 g/mol, XLogP of 7.49, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 160848972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).