(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

C29H31NO7 — CID 160585514

IUPAC(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
SMILESCOc1ccc(C(=O)/C=C\Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2O)cc1N
InChIInChI=1S/C29H31NO7/c1-33-24-13-12-20(17-22(24)30)23(31)8-6-7-21-19(11-14-25(34-2)28(21)32)10-9-18-15-26(35-3)29(37-5)27(16-18)36-4/h6,8-17,32H,7,30H2,1-5H3/b8-6-,10-9-
InChIKeyBXLVERGKZRXDSN-VAOAJWRNSA-N
MW505.57 g/mol
LogP5.17
Rot. Bonds11

About (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

(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 (PubChem CID 160585514) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160585514
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name(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
SMILESCOc1ccc(C(=O)/C=C\Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2O)cc1N
InChIInChI=1S/C29H31NO7/c1-33-24-13-12-20(17-22(24)30)23(31)8-6-7-21-19(11-14-25(34-2)28(21)32)10-9-18-15-26(35-3)29(37-5)27(16-18)36-4/h6,8-17,32H,7,30H2,1-5H3/b8-6-,10-9-
InChIKeyBXLVERGKZRXDSN-VAOAJWRNSA-N
XLogP5.17
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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)-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495306
(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
1-(3-amino-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154161434
1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154157650
(Z)-1-(4-hydroxyphenyl)-4-[2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]but-2-en-1-one
CID 159086560
6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]phenol
CID 159050688
(Z)-4-[4-hydroxy-5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-1-phenylbut-2-en-1-one
CID 158934432
(Z)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 118495376
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)/C=C\Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2O)cc1N.
What is the InChIKey of (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?
The InChIKey is BXLVERGKZRXDSN-VAOAJWRNSA-N. The full InChI is InChI=1S/C29H31NO7/c1-33-24-13-12-20(17-22(24)30)23(31)8-6-7-21-19(11-14-25(34-2)28(21)32)10-9-18-15-26(35-3)29(37-5)27(16-18)36-4/h6,8-17,32H,7,30H2,1-5H3/b8-6-,10-9-.
What are the key properties of (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?
(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 has a molecular weight of 505.57 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160585514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).