(E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one

C32H34BrNO9 — CID 158064951

IUPAC(E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(OC)c(/C=C/C(=O)Cc2ccc(OC)c(N/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3Br)c2)c(OC)c1
InChIInChI=1S/C32H34BrNO9/c1-37-21-16-27(39-3)22(28(17-21)40-4)10-9-20(35)14-19-8-11-26(38-2)24(15-19)34-13-12-25(36)23-18-29(41-5)31(42-6)32(43-7)30(23)33/h8-13,15-18,34H,14H2,1-7H3/b10-9+,13-12+
InChIKeyFLCMECFYPDPCPO-OKLKQMLOSA-N
MW656.53 g/mol
LogP6.14
Rot. Bonds15

About (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one

(E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one (PubChem CID 158064951) has the molecular formula C32H34BrNO9 and a molecular weight of 656.53 g/mol. Its IUPAC name is (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
PubChem CID158064951
Molecular FormulaC32H34BrNO9
Molecular Weight656.53 g/mol
Exact Mass655.14
IUPAC Name(E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(OC)c(/C=C/C(=O)Cc2ccc(OC)c(N/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3Br)c2)c(OC)c1
InChIInChI=1S/C32H34BrNO9/c1-37-21-16-27(39-3)22(28(17-21)40-4)10-9-20(35)14-19-8-11-26(38-2)24(15-19)34-13-12-25(36)23-18-29(41-5)31(42-6)32(43-7)30(23)33/h8-13,15-18,34H,14H2,1-7H3/b10-9+,13-12+
InChIKeyFLCMECFYPDPCPO-OKLKQMLOSA-N
XLogP6.14
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one with MolForge

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Related Compounds

(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
CID 162120036
(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 126519388
(Z)-3-[3-bromo-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118495361
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
1-(2-bromo-3,4,5-trimethoxyphenyl)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154210681
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354
(Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one
CID 126519477
2-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 126560347
(E)-3-(2,4-dimethoxy-6-methylphenyl)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]prop-2-enamide
CID 126559373
(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519291
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one (CID 158064951) is (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one is COc1cc(OC)c(/C=C/C(=O)Cc2ccc(OC)c(N/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3Br)c2)c(OC)c1.
What is the InChIKey of (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
The InChIKey is FLCMECFYPDPCPO-OKLKQMLOSA-N. The full InChI is InChI=1S/C32H34BrNO9/c1-37-21-16-27(39-3)22(28(17-21)40-4)10-9-20(35)14-19-8-11-26(38-2)24(15-19)34-13-12-25(36)23-18-29(41-5)31(42-6)32(43-7)30(23)33/h8-13,15-18,34H,14H2,1-7H3/b10-9+,13-12+.
What are the key properties of (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
(E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one has a molecular weight of 656.53 g/mol, XLogP of 6.14, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 158064951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).