(Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one

C29H30O8 — CID 159572554

IUPAC(Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C\Cc2cc(OC)c(O)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C29H30O8/c1-33-25-12-11-21(16-23(25)31)22(30)8-6-7-19-17-26(34-2)24(32)15-20(19)10-9-18-13-27(35-3)29(37-5)28(14-18)36-4/h6,8-17,31-32H,7H2,1-5H3/b8-6-,10-9-
InChIKeyOJAWZKCSNSVRQO-VAOAJWRNSA-N
MW506.55 g/mol
LogP5.29
Rot. Bonds11

About (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one

(Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one (PubChem CID 159572554) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one
PubChem CID159572554
Molecular FormulaC29H30O8
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name(Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C\Cc2cc(OC)c(O)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C29H30O8/c1-33-25-12-11-21(16-23(25)31)22(30)8-6-7-19-17-26(34-2)24(32)15-20(19)10-9-18-13-27(35-3)29(37-5)28(14-18)36-4/h6,8-17,31-32H,7H2,1-5H3/b8-6-,10-9-
InChIKeyOJAWZKCSNSVRQO-VAOAJWRNSA-N
XLogP5.29
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.29
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)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-phenylbut-2-en-1-one
CID 158934432
(Z)-1-(4-hydroxyphenyl)-4-[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one
CID 159086560
(Z)-4-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one
CID 157265302
(Z)-1-(3-amino-4-methoxyphenyl)-4-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one
CID 160585514
(Z)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 140697991
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
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159313001
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(Z)-1-(3-chlorophenyl)-4-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one;(Z)-1-(4-chlorophenyl)-4-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one;(Z)-4-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-(3-fluorophenyl)but-2-en-1-one;(Z)-4-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-[4-(trifluoromethoxy)phenyl]but-2-en-1-one;(Z)-4-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 158944911
4-[(3-chloro-4-methoxyphenyl)sulfonylmethyl]-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 157346582
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one?
The IUPAC name of (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one (CID 159572554) is (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one?
The canonical SMILES for (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one is COc1ccc(C(=O)/C=C\Cc2cc(OC)c(O)cc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one?
The InChIKey is OJAWZKCSNSVRQO-VAOAJWRNSA-N. The full InChI is InChI=1S/C29H30O8/c1-33-25-12-11-21(16-23(25)31)22(30)8-6-7-19-17-26(34-2)24(32)15-20(19)10-9-18-13-27(35-3)29(37-5)28(14-18)36-4/h6,8-17,31-32H,7H2,1-5H3/b8-6-,10-9-.
What are the key properties of (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one?
(Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one has a molecular weight of 506.55 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-hydroxy-4-methoxyphenyl)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one is sourced from PubChem (CID 159572554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).