(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid

C54H46N4O4 — CID 102312474

IUPAC(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C54H46N4O4/c1-3-5-33-56-50(42-25-21-39(22-26-42)38-19-17-37(18-20-38)35-44(36-55)54(61)62)48-49(53(56)60)51(57(52(48)59)34-6-4-2)43-27-23-40(24-28-43)41-29-31-47(32-30-41)58(45-13-9-7-10-14-45)46-15-11-8-12-16-46/h7-32,35H,3-6,33-34H2,1-2H3,(H,61,62)/b44-35+
InChIKeyBGONTTDJBNYTIR-HJZXASKDSA-N
MW814.99 g/mol
LogP11.89
Rot. Bonds15

About (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 102312474) has the molecular formula C54H46N4O4 and a molecular weight of 814.99 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
PubChem CID102312474
Molecular FormulaC54H46N4O4
Molecular Weight814.99 g/mol
Exact Mass814.35
IUPAC Name(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C54H46N4O4/c1-3-5-33-56-50(42-25-21-39(22-26-42)38-19-17-37(18-20-38)35-44(36-55)54(61)62)48-49(53(56)60)51(57(52(48)59)34-6-4-2)43-27-23-40(24-28-43)41-29-31-47(32-30-41)58(45-13-9-7-10-14-45)46-15-11-8-12-16-46/h7-32,35H,3-6,33-34H2,1-2H3,(H,61,62)/b44-35+
InChIKeyBGONTTDJBNYTIR-HJZXASKDSA-N
XLogP11.89
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid (CID 102312474) is (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid is CCCCN1C(=O)C2=C(c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)N(CCCC)C(=O)C2=C1c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is BGONTTDJBNYTIR-HJZXASKDSA-N. The full InChI is InChI=1S/C54H46N4O4/c1-3-5-33-56-50(42-25-21-39(22-26-42)38-19-17-37(18-20-38)35-44(36-55)54(61)62)48-49(53(56)60)51(57(52(48)59)34-6-4-2)43-27-23-40(24-28-43)41-29-31-47(32-30-41)58(45-13-9-7-10-14-45)46-15-11-8-12-16-46/h7-32,35H,3-6,33-34H2,1-2H3,(H,61,62)/b44-35+.
What are the key properties of (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 814.99 g/mol, XLogP of 11.89, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 102312474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).