(Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one

C32H45NO6 — CID 134378441

IUPAC(Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one
SMILESCCCCCC(C)(CCCC)C(=O)/C=C\Nc1cc(OC)c(O)cc1/C=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H45NO6/c1-8-10-12-17-32(3,16-11-9-2)30(35)15-18-33-25-22-27(36-4)26(34)21-24(25)14-13-23-19-28(37-5)31(39-7)29(20-23)38-6/h13-15,18-22,33-34H,8-12,16-17H2,1-7H3/b14-13-,18-15-
InChIKeyPYRUXGYDWIRSGQ-KFLNVWTGSA-N
MW539.71 g/mol
LogP7.87
Rot. Bonds17

About (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one

(Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one (PubChem CID 134378441) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one.

Molecular Properties

Compound Name(Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one
PubChem CID134378441
Molecular FormulaC32H45NO6
Molecular Weight539.71 g/mol
Exact Mass539.32
IUPAC Name(Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one
SMILESCCCCCC(C)(CCCC)C(=O)/C=C\Nc1cc(OC)c(O)cc1/C=C\c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H45NO6/c1-8-10-12-17-32(3,16-11-9-2)30(35)15-18-33-25-22-27(36-4)26(34)21-24(25)14-13-23-19-28(37-5)31(39-7)29(20-23)38-6/h13-15,18-22,33-34H,8-12,16-17H2,1-7H3/b14-13-,18-15-
InChIKeyPYRUXGYDWIRSGQ-KFLNVWTGSA-N
XLogP7.87
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154202208
1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154163389
(Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 118495377
4-tert-butyl-N-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
CID 121314883
(Z)-1-(4-aminophenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495020
1-(3-amino-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]propan-1-one
CID 134378119
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154156364
(Z)-1-(2-ethylphenyl)-3-[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118509342
2-methoxy-5-methyl-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 142237968
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577

Frequently Asked Questions

What is the IUPAC name of (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one?
The IUPAC name of (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one (CID 134378441) is (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one.
What is the SMILES notation for (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one?
The canonical SMILES for (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one is CCCCCC(C)(CCCC)C(=O)/C=C\Nc1cc(OC)c(O)cc1/C=C\c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one?
The InChIKey is PYRUXGYDWIRSGQ-KFLNVWTGSA-N. The full InChI is InChI=1S/C32H45NO6/c1-8-10-12-17-32(3,16-11-9-2)30(35)15-18-33-25-22-27(36-4)26(34)21-24(25)14-13-23-19-28(37-5)31(39-7)29(20-23)38-6/h13-15,18-22,33-34H,8-12,16-17H2,1-7H3/b14-13-,18-15-.
What are the key properties of (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one?
(Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one has a molecular weight of 539.71 g/mol, XLogP of 7.87, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butyl-1-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-4-methylnon-1-en-3-one is sourced from PubChem (CID 134378441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).