[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate

C27H25ClN2O4 — CID 23342058

IUPAC[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate
SMILESCCC(NCc1ccccc1)C(O)c1ccc(OC(=O)c2ccc(Cl)cc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C27H25ClN2O4/c1-2-22(29-16-17-6-4-3-5-7-17)26(32)21-12-14-23(25-20(21)13-15-24(31)30-25)34-27(33)18-8-10-19(28)11-9-18/h3-15,22,26,29,32H,2,16H2,1H3,(H,30,31)
InChIKeyRFBAZSUSYKDODV-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.00
Rot. Bonds8

About [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate

[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate (PubChem CID 23342058) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate
PubChem CID23342058
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate
SMILESCCC(NCc1ccccc1)C(O)c1ccc(OC(=O)c2ccc(Cl)cc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C27H25ClN2O4/c1-2-22(29-16-17-6-4-3-5-7-17)26(32)21-12-14-23(25-20(21)13-15-24(31)30-25)34-27(33)18-8-10-19(28)11-9-18/h3-15,22,26,29,32H,2,16H2,1H3,(H,30,31)
InChIKeyRFBAZSUSYKDODV-UHFFFAOYSA-N
XLogP5.00
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
CID 24949566
2-[4-chloro-3-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56675399
2-[2-[[3-(4-Chloro-3-piperidin-3-yloxyphenyl)benzoyl]amino]phenyl]acetic acid
CID 162658251
2-[4-[4-(Butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid
CID 57396747
2-[2-Benzamido-3-[(4-chlorophenyl)methoxy]phenyl]acetic acid
CID 134136088
3-Benzamido-4-[(4-chlorophenyl)methoxy]benzoic acid
CID 134157450
4-[2-(4-Chloro-benzoylamino)-phenoxy]-phthalic acid
CID 11486719
2-benzamido-3-[(4-chlorophenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 134138644
[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate
CID 67234593
[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate
CID 23342026
3-[1,1-difluoro-2-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
CID 24880413
3-[1,1-difluoro-2-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]ethyl]benzamide
CID 67536889

Frequently Asked Questions

What is the IUPAC name of [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate?
The IUPAC name of [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate (CID 23342058) is [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate.
What is the SMILES notation for [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate?
The canonical SMILES for [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate is CCC(NCc1ccccc1)C(O)c1ccc(OC(=O)c2ccc(Cl)cc2)c2[nH]c(=O)ccc12.
What is the InChIKey of [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate?
The InChIKey is RFBAZSUSYKDODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-2-22(29-16-17-6-4-3-5-7-17)26(32)21-12-14-23(25-20(21)13-15-24(31)30-25)34-27(33)18-8-10-19(28)11-9-18/h3-15,22,26,29,32H,2,16H2,1H3,(H,30,31).
What are the key properties of [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate?
[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate has a molecular weight of 476.96 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate is sourced from PubChem (CID 23342058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).