(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid

C31H27NO4 — CID 146187399

IUPAC(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESCc1c(/C=C/c2ccc(/C=C/c3ccc(/C=C/C(=O)O)cc3)cc2)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C31H27NO4/c1-21-27-18-16-26(32(2)3)20-29(27)36-31(35)28(21)17-14-24-10-6-22(7-11-24)4-5-23-8-12-25(13-9-23)15-19-30(33)34/h4-20H,1-3H3,(H,33,34)/b5-4+,17-14+,19-15+
InChIKeyFECQBHXUDNUGGT-VXHSQHJGSA-N
MW477.56 g/mol
LogP6.61
Rot. Bonds7

About (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 146187399) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
PubChem CID146187399
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESCc1c(/C=C/c2ccc(/C=C/c3ccc(/C=C/C(=O)O)cc3)cc2)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C31H27NO4/c1-21-27-18-16-26(32(2)3)20-29(27)36-31(35)28(21)17-14-24-10-6-22(7-11-24)4-5-23-8-12-25(13-9-23)15-19-30(33)34/h4-20H,1-3H3,(H,33,34)/b5-4+,17-14+,19-15+
InChIKeyFECQBHXUDNUGGT-VXHSQHJGSA-N
XLogP6.61
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
CID 153320929
4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde
CID 139577662
7-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylchromen-2-one
CID 52945027
(Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 139577698
3-bromo-7-(dimethylamino)-4-methylchromen-2-one
CID 121011345
7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
CID 163232830
4-methyl-3-[(E)-2-(4-methylphenyl)ethenyl]chromen-2-one
CID 102021642
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
CID 118737796
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-7-methoxy-4-methylchromen-2-one
CID 72544099
3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 75253392
4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid
CID 139577696

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 146187399) is (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid is Cc1c(/C=C/c2ccc(/C=C/c3ccc(/C=C/C(=O)O)cc3)cc2)c(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is FECQBHXUDNUGGT-VXHSQHJGSA-N. The full InChI is InChI=1S/C31H27NO4/c1-21-27-18-16-26(32(2)3)20-29(27)36-31(35)28(21)17-14-24-10-6-22(7-11-24)4-5-23-8-12-25(13-9-23)15-19-30(33)34/h4-20H,1-3H3,(H,33,34)/b5-4+,17-14+,19-15+.
What are the key properties of (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 477.56 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 146187399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).