1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide

C21H21ClN4O5 — CID 158058213

IUPAC1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide
SMILESCOc1cc2[nH]ccc(=O)c2cc1C(N)=O.O=C(Nc1ccc(O)cc1Cl)NC1CC1
InChIInChI=1S/C11H10N2O3.C10H11ClN2O2/c1-16-10-5-8-6(4-7(10)11(12)15)9(14)2-3-13-8;11-8-5-7(14)3-4-9(8)13-10(15)12-6-1-2-6/h2-5H,1H3,(H2,12,15)(H,13,14);3-6,14H,1-2H2,(H2,12,13,15)
InChIKeyFKIFRHWKJDDJGZ-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.97
Rot. Bonds4

About 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide

1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide (PubChem CID 158058213) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide
PubChem CID158058213
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide
SMILESCOc1cc2[nH]ccc(=O)c2cc1C(N)=O.O=C(Nc1ccc(O)cc1Cl)NC1CC1
InChIInChI=1S/C11H10N2O3.C10H11ClN2O2/c1-16-10-5-8-6(4-7(10)11(12)15)9(14)2-3-13-8;11-8-5-7(14)3-4-9(8)13-10(15)12-6-1-2-6/h2-5H,1H3,(H2,12,15)(H,13,14);3-6,14H,1-2H2,(H2,12,13,15)
InChIKeyFKIFRHWKJDDJGZ-UHFFFAOYSA-N
XLogP2.97
TPSA146.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
1-(2-chloro-4-hydroxyphenyl)-3-(cyclopropylamino)urea
CID 141495757
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
5-chloro-2-methoxy-4-(piperidin-4-ylamino)benzamide
CID 23067973
5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
CID 62416581
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[4-(cyclopropylcarbamoylamino)-2,5-difluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 154625445
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
CID 155184854
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
1-(2,4-dichlorophenyl)-3-(4-methylcyclohexyl)urea
CID 51421854
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide?
The IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide (CID 158058213) is 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide?
The canonical SMILES for 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide is COc1cc2[nH]ccc(=O)c2cc1C(N)=O.O=C(Nc1ccc(O)cc1Cl)NC1CC1.
What is the InChIKey of 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide?
The InChIKey is FKIFRHWKJDDJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.C10H11ClN2O2/c1-16-10-5-8-6(4-7(10)11(12)15)9(14)2-3-13-8;11-8-5-7(14)3-4-9(8)13-10(15)12-6-1-2-6/h2-5H,1H3,(H2,12,15)(H,13,14);3-6,14H,1-2H2,(H2,12,13,15).
What are the key properties of 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide?
1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 2.97, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxyphenyl)-3-cyclopropylurea;7-methoxy-4-oxo-1H-quinoline-6-carboxamide is sourced from PubChem (CID 158058213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).