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

C24H39ClN2O3 — CID 142667082

IUPAC1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C24H39ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-18-26-24(30)27-22(19-28)23(29)17-14-20-12-15-21(25)16-13-20/h12-17,22-23,28-29H,2-11,18-19H2,1H3,(H2,26,27,30)
InChIKeyVWWKTWPLFWVWEU-UHFFFAOYSA-N
MW439.04 g/mol
LogP5.30
Rot. Bonds16

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

1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea (PubChem CID 142667082) has the molecular formula C24H39ClN2O3 and a molecular weight of 439.04 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea
PubChem CID142667082
Molecular FormulaC24H39ClN2O3
Molecular Weight439.04 g/mol
Exact Mass438.26
IUPAC Name1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NC(CO)C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C24H39ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-18-26-24(30)27-22(19-28)23(29)17-14-20-12-15-21(25)16-13-20/h12-17,22-23,28-29H,2-11,18-19H2,1H3,(H2,26,27,30)
InChIKeyVWWKTWPLFWVWEU-UHFFFAOYSA-N
XLogP5.30
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 55.30
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-hexylurea
CID 142667075
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-dodecylurea?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea (CID 142667082) is 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea is CCCCCCCCCCCCNC(=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-dodecylurea?
The InChIKey is VWWKTWPLFWVWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN2O3/c1-2-3-4-5-6-7-8-9-10-11-18-26-24(30)27-22(19-28)23(29)17-14-20-12-15-21(25)16-13-20/h12-17,22-23,28-29H,2-11,18-19H2,1H3,(H2,26,27,30).
What are the key properties of 1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea?
1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea has a molecular weight of 439.04 g/mol, XLogP of 5.30, 16 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-dodecylurea is sourced from PubChem (CID 142667082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).