1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea

C18H27ClN2O3 — CID 142667075

IUPAC1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea
SMILESCCCCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O3/c1-2-3-4-5-12-20-18(24)21-16(13-22)17(23)11-8-14-6-9-15(19)10-7-14/h6-11,16-17,22-23H,2-5,12-13H2,1H3,(H2,20,21,24)
InChIKeyWAOLUSXXHPFMKT-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.95
Rot. Bonds10

About 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea

1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea (PubChem CID 142667075) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea
PubChem CID142667075
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea
SMILESCCCCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O3/c1-2-3-4-5-12-20-18(24)21-16(13-22)17(23)11-8-14-6-9-15(19)10-7-14/h6-11,16-17,22-23H,2-5,12-13H2,1H3,(H2,20,21,24)
InChIKeyWAOLUSXXHPFMKT-UHFFFAOYSA-N
XLogP2.95
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea
CID 142667082
1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
CID 142667081
1-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)-3-hexylurea
CID 142667053
1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea
CID 10224348
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea
CID 142667039
1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea
CID 11714572
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
1-(4-chlorophenyl)-3-undecylurea
CID 3711116

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea (CID 142667075) is 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea is CCCCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea?
The InChIKey is WAOLUSXXHPFMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-2-3-4-5-12-20-18(24)21-16(13-22)17(23)11-8-14-6-9-15(19)10-7-14/h6-11,16-17,22-23H,2-5,12-13H2,1H3,(H2,20,21,24).
What are the key properties of 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea?
1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea has a molecular weight of 354.88 g/mol, XLogP of 2.95, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea is sourced from PubChem (CID 142667075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).