(E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid

C30H22N2O4 — CID 176522070

IUPAC(E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C30H22N2O4/c1-35-24-11-13-28-26(16-24)27-17-25(36-2)12-14-29(27)32(28)23-9-7-21(8-10-23)20-5-3-19(4-6-20)15-22(18-31)30(33)34/h3-17H,1-2H3,(H,33,34)/b22-15+
InChIKeyIVUZANXWNHMLCO-PXLXIMEGSA-N
MW474.52 g/mol
LogP6.46
Rot. Bonds6

About (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 176522070) has the molecular formula C30H22N2O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid
PubChem CID176522070
Molecular FormulaC30H22N2O4
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name(E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C30H22N2O4/c1-35-24-11-13-28-26(16-24)27-17-25(36-2)12-14-29(27)32(28)23-9-7-21(8-10-23)20-5-3-19(4-6-20)15-22(18-31)30(33)34/h3-17H,1-2H3,(H,33,34)/b22-15+
InChIKeyIVUZANXWNHMLCO-PXLXIMEGSA-N
XLogP6.46
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid (CID 176522070) is (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is IVUZANXWNHMLCO-PXLXIMEGSA-N. The full InChI is InChI=1S/C30H22N2O4/c1-35-24-11-13-28-26(16-24)27-17-25(36-2)12-14-29(27)32(28)23-9-7-21(8-10-23)20-5-3-19(4-6-20)15-22(18-31)30(33)34/h3-17H,1-2H3,(H,33,34)/b22-15+.
What are the key properties of (E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 474.52 g/mol, XLogP of 6.46, 6 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-(3,6-dimethoxycarbazol-9-yl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 176522070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).