(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione

C25H29ClN2O4 — CID 139310880

IUPAC(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione
SMILESCc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNCl)c(C)c2)ccc1OCCN
InChIInChI=1S/C25H29ClN2O4/c1-18-15-20(5-9-24(18)31-13-11-27)3-7-22(29)17-23(30)8-4-21-6-10-25(19(2)16-21)32-14-12-28-26/h3-10,15-16,28H,11-14,17,27H2,1-2H3/b7-3+,8-4+
InChIKeyYIGHRNCOSSSFME-FCXRPNKRSA-N
MW456.97 g/mol
LogP4.02
Rot. Bonds13

About (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione (PubChem CID 139310880) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione
PubChem CID139310880
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione
SMILESCc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNCl)c(C)c2)ccc1OCCN
InChIInChI=1S/C25H29ClN2O4/c1-18-15-20(5-9-24(18)31-13-11-27)3-7-22(29)17-23(30)8-4-21-6-10-25(19(2)16-21)32-14-12-28-26/h3-10,15-16,28H,11-14,17,27H2,1-2H3/b7-3+,8-4+
InChIKeyYIGHRNCOSSSFME-FCXRPNKRSA-N
XLogP4.02
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-(3-methyl-4-propoxyphenyl)prop-2-enamide
CID 6433962
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione
CID 131968486
(1E,6E)-1,7-bis[3,4-bis(2-aminoethoxy)-5-propoxyphenyl]hepta-1,6-diene-3,5-dione
CID 160746147
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
(1E,6E)-1-[4-(2-aminoethoxy)-3-methoxycyclohexa-1,3-dien-1-yl]-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 139310675
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1,7-bis[6-(2-aminoethoxy)naphthalen-2-yl]-5-methylidenehepta-1,6-dien-3-one
CID 126635887
(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
CID 126635810
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491
methyl (E)-3-[4-(2-aminoethoxy)-3-methoxy-5-methylphenyl]prop-2-enoate
CID 58170806

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione (CID 139310880) is (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione is Cc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCNCl)c(C)c2)ccc1OCCN.
What is the InChIKey of (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is YIGHRNCOSSSFME-FCXRPNKRSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-18-15-20(5-9-24(18)31-13-11-27)3-7-22(29)17-23(30)8-4-21-6-10-25(19(2)16-21)32-14-12-28-26/h3-10,15-16,28H,11-14,17,27H2,1-2H3/b7-3+,8-4+.
What are the key properties of (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 456.97 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-(2-aminoethoxy)-3-methylphenyl]-7-[4-[2-(chloroamino)ethoxy]-3-methylphenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 139310880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).