4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one

C30H31NO2 — CID 122383329

IUPAC4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one
SMILESCCCCCCN(c1ccccc1)c1ccc(/C=C/c2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C30H31NO2/c1-3-4-5-9-20-31(26-10-7-6-8-11-26)27-17-14-24(15-18-27)13-16-25-22-30(32)33-29-21-23(2)12-19-28(25)29/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b16-13+
InChIKeyRWOSJXXBQZARFC-DTQAZKPQSA-N
MW437.58 g/mol
LogP7.99
Rot. Bonds9

About 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one

4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one (PubChem CID 122383329) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one
PubChem CID122383329
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one
SMILESCCCCCCN(c1ccccc1)c1ccc(/C=C/c2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C30H31NO2/c1-3-4-5-9-20-31(26-10-7-6-8-11-26)27-17-14-24(15-18-27)13-16-25-22-30(32)33-29-21-23(2)12-19-28(25)29/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b16-13+
InChIKeyRWOSJXXBQZARFC-DTQAZKPQSA-N
XLogP7.99
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one (CID 122383329) is 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one is CCCCCCN(c1ccccc1)c1ccc(/C=C/c2cc(=O)oc3cc(C)ccc23)cc1.
What is the InChIKey of 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one?
The InChIKey is RWOSJXXBQZARFC-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H31NO2/c1-3-4-5-9-20-31(26-10-7-6-8-11-26)27-17-14-24(15-18-27)13-16-25-22-30(32)33-29-21-23(2)12-19-28(25)29/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b16-13+.
What are the key properties of 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one?
4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one has a molecular weight of 437.58 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(N-hexylanilino)phenyl]ethenyl]-7-methylchromen-2-one is sourced from PubChem (CID 122383329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).