4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid

C32H32N2O12 — CID 15257857

IUPAC4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(/C=C/c3ccc(C(=O)O)cc3)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C32H32N2O12/c1-20-2-10-24(33(16-28(35)36)17-29(37)38)26(14-20)45-12-13-46-27-15-22(4-3-21-5-8-23(9-6-21)32(43)44)7-11-25(27)34(18-30(39)40)19-31(41)42/h2-11,14-15H,12-13,16-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/b4-3+
InChIKeyDCGDAOMUHUZHDQ-ONEGZZNKSA-N
MW636.61 g/mol
LogP3.27
Rot. Bonds18

About 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid

4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid (PubChem CID 15257857) has the molecular formula C32H32N2O12 and a molecular weight of 636.61 g/mol. Its IUPAC name is 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid
PubChem CID15257857
Molecular FormulaC32H32N2O12
Molecular Weight636.61 g/mol
Exact Mass636.20
IUPAC Name4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(/C=C/c3ccc(C(=O)O)cc3)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C32H32N2O12/c1-20-2-10-24(33(16-28(35)36)17-29(37)38)26(14-20)45-12-13-46-27-15-22(4-3-21-5-8-23(9-6-21)32(43)44)7-11-25(27)34(18-30(39)40)19-31(41)42/h2-11,14-15H,12-13,16-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/b4-3+
InChIKeyDCGDAOMUHUZHDQ-ONEGZZNKSA-N
XLogP3.27
TPSA211.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.61
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid (CID 15257857) is 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid is Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(/C=C/c3ccc(C(=O)O)cc3)ccc2N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is DCGDAOMUHUZHDQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H32N2O12/c1-20-2-10-24(33(16-28(35)36)17-29(37)38)26(14-20)45-12-13-46-27-15-22(4-3-21-5-8-23(9-6-21)32(43)44)7-11-25(27)34(18-30(39)40)19-31(41)42/h2-11,14-15H,12-13,16-19H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/b4-3+.
What are the key properties of 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid?
4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 636.61 g/mol, XLogP of 3.27, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 15257857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).