(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione

C29H29NO7 — CID 10368803

IUPAC(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione
SMILESCOc1cccc(OC)c1C(=O)/C=C/C(=C\N(O)Cc1ccccc1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C29H29NO7/c1-34-23-12-8-13-24(35-2)27(23)22(31)17-16-21(19-30(33)18-20-10-6-5-7-11-20)29(32)28-25(36-3)14-9-15-26(28)37-4/h5-17,19,33H,18H2,1-4H3/b17-16+,21-19+
InChIKeyZNVFPSPFUNTSBA-KAWJEVGISA-N
MW503.55 g/mol
LogP5.12
Rot. Bonds12

About (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione

(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione (PubChem CID 10368803) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione.

Molecular Properties

Compound Name(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione
PubChem CID10368803
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione
SMILESCOc1cccc(OC)c1C(=O)/C=C/C(=C\N(O)Cc1ccccc1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C29H29NO7/c1-34-23-12-8-13-24(35-2)27(23)22(31)17-16-21(19-30(33)18-20-10-6-5-7-11-20)29(32)28-25(36-3)14-9-15-26(28)37-4/h5-17,19,33H,18H2,1-4H3/b17-16+,21-19+
InChIKeyZNVFPSPFUNTSBA-KAWJEVGISA-N
XLogP5.12
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione
CID 10364309
N-benzyl-2,6-dimethoxy-N-methylbenzamide
CID 3333869
N-benzyl-3-(2,6-dimethoxyphenyl)-N-methylprop-2-enamide
CID 5037434
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
N,N-dibenzyl-3-(2,6-dimethoxyphenyl)propanamide
CID 100789556
2-amino-N-benzyl-N-(2-methoxyphenyl)acetamide
CID 39369464
2-[benzyl(methyl)amino]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 62051933
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-4-phenylbut-2-en-1-one
CID 46224960
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
N-benzyl-N-(2-methoxyphenyl)methanesulfonamide
CID 6459309

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione?
The IUPAC name of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione (CID 10368803) is (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione.
What is the SMILES notation for (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione?
The canonical SMILES for (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione is COc1cccc(OC)c1C(=O)/C=C/C(=C\N(O)Cc1ccccc1)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione?
The InChIKey is ZNVFPSPFUNTSBA-KAWJEVGISA-N. The full InChI is InChI=1S/C29H29NO7/c1-34-23-12-8-13-24(35-2)27(23)22(31)17-16-21(19-30(33)18-20-10-6-5-7-11-20)29(32)28-25(36-3)14-9-15-26(28)37-4/h5-17,19,33H,18H2,1-4H3/b17-16+,21-19+.
What are the key properties of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione?
(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione has a molecular weight of 503.55 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione is sourced from PubChem (CID 10368803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).