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

C24H18N2O4 — CID 176522069

IUPAC(E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C24H18N2O4/c1-29-18-7-9-22-20(12-18)21-13-19(30-2)8-10-23(21)26(22)17-5-3-15(4-6-17)11-16(14-25)24(27)28/h3-13H,1-2H3,(H,27,28)/b16-11+
InChIKeyPYRYAEBXRDEUIG-LFIBNONCSA-N
MW398.42 g/mol
LogP4.79
Rot. Bonds5

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

(E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid (PubChem CID 176522069) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid
PubChem CID176522069
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name(E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C24H18N2O4/c1-29-18-7-9-22-20(12-18)21-13-19(30-2)8-10-23(21)26(22)17-5-3-15(4-6-17)11-16(14-25)24(27)28/h3-13H,1-2H3,(H,27,28)/b16-11+
InChIKeyPYRYAEBXRDEUIG-LFIBNONCSA-N
XLogP4.79
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.79
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-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid (CID 176522069) is (E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid?
The InChIKey is PYRYAEBXRDEUIG-LFIBNONCSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-29-18-7-9-22-20(12-18)21-13-19(30-2)8-10-23(21)26(22)17-5-3-15(4-6-17)11-16(14-25)24(27)28/h3-13H,1-2H3,(H,27,28)/b16-11+.
What are the key properties of (E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.79, 5 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-(3,6-dimethoxycarbazol-9-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 176522069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).