(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

C48H38N4O12 — CID 155460077

IUPAC(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(c2ccc(NC(=O)/C=C/C(=O)O)cc2)c2cccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIInChI=1S/C48H38N4O12/c53-39(20-24-43(57)58)49-35-12-4-29(5-13-35)47(30-6-14-36(15-7-30)50-40(54)21-25-44(59)60)33-2-1-3-34(28-33)48(31-8-16-37(17-9-31)51-41(55)22-26-45(61)62)32-10-18-38(19-11-32)52-42(56)23-27-46(63)64/h1-28,47-48H,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b24-20+,25-21+,26-22+,27-23+
InChIKeyPGFHKASJTWBDDV-HUOFEEPHSA-N
MW862.85 g/mol
LogP6.36
Rot. Bonds18

About (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 155460077) has the molecular formula C48H38N4O12 and a molecular weight of 862.85 g/mol. Its IUPAC name is (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
PubChem CID155460077
Molecular FormulaC48H38N4O12
Molecular Weight862.85 g/mol
Exact Mass862.25
IUPAC Name(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(c2ccc(NC(=O)/C=C/C(=O)O)cc2)c2cccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIInChI=1S/C48H38N4O12/c53-39(20-24-43(57)58)49-35-12-4-29(5-13-35)47(30-6-14-36(15-7-30)50-40(54)21-25-44(59)60)33-2-1-3-34(28-33)48(31-8-16-37(17-9-31)51-41(55)22-26-45(61)62)32-10-18-38(19-11-32)52-42(56)23-27-46(63)64/h1-28,47-48H,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b24-20+,25-21+,26-22+,27-23+
InChIKeyPGFHKASJTWBDDV-HUOFEEPHSA-N
XLogP6.36
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.85
LogP ≤ 56.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (CID 155460077) is (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(C(c2ccc(NC(=O)/C=C/C(=O)O)cc2)c2cccc(C(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1.
What is the InChIKey of (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is PGFHKASJTWBDDV-HUOFEEPHSA-N. The full InChI is InChI=1S/C48H38N4O12/c53-39(20-24-43(57)58)49-35-12-4-29(5-13-35)47(30-6-14-36(15-7-30)50-40(54)21-25-44(59)60)33-2-1-3-34(28-33)48(31-8-16-37(17-9-31)51-41(55)22-26-45(61)62)32-10-18-38(19-11-32)52-42(56)23-27-46(63)64/h1-28,47-48H,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b24-20+,25-21+,26-22+,27-23+.
What are the key properties of (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 862.85 g/mol, XLogP of 6.36, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[3-[bis[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]phenyl]-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155460077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).