1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea

C16H15Cl3N2O3 — CID 1381271

IUPAC1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(O[C@@H](NC(=O)Nc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3N2O3/c1-23-12-7-9-13(10-8-12)24-14(16(17,18)19)21-15(22)20-11-5-3-2-4-6-11/h2-10,14H,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyDNLADCVCDRUDMH-CQSZACIVSA-N
MW389.67 g/mol
LogP4.59
Rot. Bonds5

About 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea

1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea (PubChem CID 1381271) has the molecular formula C16H15Cl3N2O3 and a molecular weight of 389.67 g/mol. Its IUPAC name is 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
PubChem CID1381271
Molecular FormulaC16H15Cl3N2O3
Molecular Weight389.67 g/mol
Exact Mass388.01
IUPAC Name1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(O[C@@H](NC(=O)Nc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3N2O3/c1-23-12-7-9-13(10-8-12)24-14(16(17,18)19)21-15(22)20-11-5-3-2-4-6-11/h2-10,14H,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyDNLADCVCDRUDMH-CQSZACIVSA-N
XLogP4.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]acetamide
CID 1105213
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403
1-[1-(4-methoxyphenyl)-2-methylpropyl]-3-phenylurea
CID 17480798
N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
(2R)-N-(4-anilinophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2203307
1-(3-methylphenyl)-3-[(1S)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea
CID 99666870
1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
1-(3-methylphenyl)-3-[(1R)-2,2,2-trichloro-1-[2-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamoylamino]ethoxy]phenoxy]ethyl]urea
CID 99666874

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea (CID 1381271) is 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea is COc1ccc(O[C@@H](NC(=O)Nc2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea?
The InChIKey is DNLADCVCDRUDMH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15Cl3N2O3/c1-23-12-7-9-13(10-8-12)24-14(16(17,18)19)21-15(22)20-11-5-3-2-4-6-11/h2-10,14H,1H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea?
1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea has a molecular weight of 389.67 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(1R)-2,2,2-trichloro-1-(4-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 1381271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).