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

C30H31BrFNO8 — CID 154210681

IUPAC1-(2-bromo-3,4,5-trimethoxyphenyl)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(F)c(OC)c(NC=CC(=O)c3cc(OC)c(OC)c(OC)c3Br)c2)cc(OC)c1OC
InChIInChI=1S/C30H31BrFNO8/c1-35-23-14-18(15-24(36-2)28(23)39-5)9-8-17-12-20(32)27(38-4)21(13-17)33-11-10-22(34)19-16-25(37-3)29(40-6)30(41-7)26(19)31/h8-16,33H,1-7H3
InChIKeyCKTIQPLNKMYRQH-UHFFFAOYSA-N
MW632.48 g/mol
LogP6.63
Rot. Bonds13

About 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

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 (PubChem CID 154210681) has the molecular formula C30H31BrFNO8 and a molecular weight of 632.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2-bromo-3,4,5-trimethoxyphenyl)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
PubChem CID154210681
Molecular FormulaC30H31BrFNO8
Molecular Weight632.48 g/mol
Exact Mass631.12
IUPAC Name1-(2-bromo-3,4,5-trimethoxyphenyl)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(F)c(OC)c(NC=CC(=O)c3cc(OC)c(OC)c(OC)c3Br)c2)cc(OC)c1OC
InChIInChI=1S/C30H31BrFNO8/c1-35-23-14-18(15-24(36-2)28(23)39-5)9-8-17-12-20(32)27(38-4)21(13-17)33-11-10-22(34)19-16-25(37-3)29(40-6)30(41-7)26(19)31/h8-16,33H,1-7H3
InChIKeyCKTIQPLNKMYRQH-UHFFFAOYSA-N
XLogP6.63
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.48
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[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
(Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one
CID 134378275
(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 140697976
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154189228
(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
CID 118506959
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
CID 154199857
(Z)-1-(2-aminophenyl)-3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495394
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 154201716
(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495694
3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 154362756
(Z)-3-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
CID 118495563
3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
CID 154206174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=Cc2cc(F)c(OC)c(NC=CC(=O)c3cc(OC)c(OC)c(OC)c3Br)c2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is CKTIQPLNKMYRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrFNO8/c1-35-23-14-18(15-24(36-2)28(23)39-5)9-8-17-12-20(32)27(38-4)21(13-17)33-11-10-22(34)19-16-25(37-3)29(40-6)30(41-7)26(19)31/h8-16,33H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 632.48 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154210681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).