3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid

C46H30O12 — CID 87464391

IUPAC3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid
SMILESO=C(/C=C/c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2-c2c(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)ccc(C(=O)O)c2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C46H30O12/c47-35(29-7-3-1-4-8-29)23-15-27-11-17-31(18-12-27)57-37-25-21-33(43(49)50)39(45(53)54)41(37)42-38(26-22-34(44(51)52)40(42)46(55)56)58-32-19-13-28(14-20-32)16-24-36(48)30-9-5-2-6-10-30/h1-26H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b23-15+,24-16+
InChIKeyNLDHJWJWDPGXBS-DFEHQXHXSA-N
MW774.73 g/mol
LogP9.52
Rot. Bonds15

About 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid

3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid (PubChem CID 87464391) has the molecular formula C46H30O12 and a molecular weight of 774.73 g/mol. Its IUPAC name is 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid
PubChem CID87464391
Molecular FormulaC46H30O12
Molecular Weight774.73 g/mol
Exact Mass774.17
IUPAC Name3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid
SMILESO=C(/C=C/c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2-c2c(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)ccc(C(=O)O)c2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C46H30O12/c47-35(29-7-3-1-4-8-29)23-15-27-11-17-31(18-12-27)57-37-25-21-33(43(49)50)39(45(53)54)41(37)42-38(26-22-34(44(51)52)40(42)46(55)56)58-32-19-13-28(14-20-32)16-24-36(48)30-9-5-2-6-10-30/h1-26H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b23-15+,24-16+
InChIKeyNLDHJWJWDPGXBS-DFEHQXHXSA-N
XLogP9.52
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.73
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,6-dimethoxybenzoate
CID 3501822
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1-(3-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 67385176
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid?
The IUPAC name of 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid (CID 87464391) is 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid.
What is the SMILES notation for 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid?
The canonical SMILES for 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid is O=C(/C=C/c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2-c2c(Oc3ccc(/C=C/C(=O)c4ccccc4)cc3)ccc(C(=O)O)c2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid?
The InChIKey is NLDHJWJWDPGXBS-DFEHQXHXSA-N. The full InChI is InChI=1S/C46H30O12/c47-35(29-7-3-1-4-8-29)23-15-27-11-17-31(18-12-27)57-37-25-21-33(43(49)50)39(45(53)54)41(37)42-38(26-22-34(44(51)52)40(42)46(55)56)58-32-19-13-28(14-20-32)16-24-36(48)30-9-5-2-6-10-30/h1-26H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b23-15+,24-16+.
What are the key properties of 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid?
3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid has a molecular weight of 774.73 g/mol, XLogP of 9.52, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dicarboxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phenyl]-4-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]phthalic acid is sourced from PubChem (CID 87464391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).