(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one

C28H29NO7 — CID 118495604

IUPAC(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C\c2ccc(OC)c(OC)c2N/C=C\C(=O)c2ccc(O)cc2)cc(OC)c1OC
InChIInChI=1S/C28H29NO7/c1-32-23-13-10-20(7-6-18-16-24(33-2)27(35-4)25(17-18)34-3)26(28(23)36-5)29-15-14-22(31)19-8-11-21(30)12-9-19/h6-17,29-30H,1-5H3/b7-6-,15-14-
InChIKeyAXYQFUVVQZKFBC-HXDWTSBLSA-N
MW491.54 g/mol
LogP5.41
Rot. Bonds11

About (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one

(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 118495604) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID118495604
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C\c2ccc(OC)c(OC)c2N/C=C\C(=O)c2ccc(O)cc2)cc(OC)c1OC
InChIInChI=1S/C28H29NO7/c1-32-23-13-10-20(7-6-18-16-24(33-2)27(35-4)25(17-18)34-3)26(28(23)36-5)29-15-14-22(31)19-8-11-21(30)12-9-19/h6-17,29-30H,1-5H3/b7-6-,15-14-
InChIKeyAXYQFUVVQZKFBC-HXDWTSBLSA-N
XLogP5.41
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 118495376
(Z)-1-(3-amino-4-methoxyphenyl)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495306
(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118495317
(Z)-1-(3-amino-4-methoxyphenyl)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118500949
1-(4-hydroxyphenyl)-3-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154251055
1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154161631
3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 154362756
N-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-hydroxybenzenesulfonamide
CID 121315122
(E)-N-[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 135359983
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
3-[2-hydroxy-3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-nitrophenyl)prop-2-en-1-one
CID 154185523
(Z)-1-(4-aminophenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495020

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 118495604) is (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one is COc1cc(/C=C\c2ccc(OC)c(OC)c2N/C=C\C(=O)c2ccc(O)cc2)cc(OC)c1OC.
What is the InChIKey of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is AXYQFUVVQZKFBC-HXDWTSBLSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-23-13-10-20(7-6-18-16-24(33-2)27(35-4)25(17-18)34-3)26(28(23)36-5)29-15-14-22(31)19-8-11-21(30)12-9-19/h6-17,29-30H,1-5H3/b7-6-,15-14-.
What are the key properties of (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 491.54 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118495604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).