4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride

C26H26ClNO4 — CID 45370577

IUPAC4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride
SMILESCCCCc1cc(=O)oc2c(CNc3ccc(Oc4ccccc4)cc3)c(O)ccc12.Cl
InChIInChI=1S/C26H25NO4.ClH/c1-2-3-7-18-16-25(29)31-26-22(18)14-15-24(28)23(26)17-27-19-10-12-21(13-11-19)30-20-8-5-4-6-9-20;/h4-6,8-16,27-28H,2-3,7,17H2,1H3;1H
InChIKeyHRRUNDXTJFOMLC-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.67
Rot. Bonds8

About 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride

4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride (PubChem CID 45370577) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride
PubChem CID45370577
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride
SMILESCCCCc1cc(=O)oc2c(CNc3ccc(Oc4ccccc4)cc3)c(O)ccc12.Cl
InChIInChI=1S/C26H25NO4.ClH/c1-2-3-7-18-16-25(29)31-26-22(18)14-15-24(28)23(26)17-27-19-10-12-21(13-11-19)30-20-8-5-4-6-9-20;/h4-6,8-16,27-28H,2-3,7,17H2,1H3;1H
InChIKeyHRRUNDXTJFOMLC-UHFFFAOYSA-N
XLogP6.67
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
CID 44667600
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-ethyl-7-hydroxychromen-2-one;dihydrochloride
CID 44667369
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
N-butyl-4-phenoxyaniline
CID 4712110
4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride
CID 44668182

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride?
The IUPAC name of 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride (CID 45370577) is 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride?
The canonical SMILES for 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride is CCCCc1cc(=O)oc2c(CNc3ccc(Oc4ccccc4)cc3)c(O)ccc12.Cl.
What is the InChIKey of 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride?
The InChIKey is HRRUNDXTJFOMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4.ClH/c1-2-3-7-18-16-25(29)31-26-22(18)14-15-24(28)23(26)17-27-19-10-12-21(13-11-19)30-20-8-5-4-6-9-20;/h4-6,8-16,27-28H,2-3,7,17H2,1H3;1H.
What are the key properties of 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride?
4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride has a molecular weight of 451.95 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride is sourced from PubChem (CID 45370577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).