(3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate

C16H13Cl4NO3 — CID 1014610

IUPAC(3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)Oc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl4NO3/c1-23-12-7-5-10(6-8-12)14(16(18,19)20)21-15(22)24-13-4-2-3-11(17)9-13/h2-9,14H,1H3,(H,21,22)/t14-/m0/s1
InChIKeyGHMFMXHBGARTGS-AWEZNQCLSA-N
MW409.10 g/mol
LogP5.55
Rot. Bonds4

About (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate

(3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate (PubChem CID 1014610) has the molecular formula C16H13Cl4NO3 and a molecular weight of 409.10 g/mol. Its IUPAC name is (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name(3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate
PubChem CID1014610
Molecular FormulaC16H13Cl4NO3
Molecular Weight409.10 g/mol
Exact Mass406.96
IUPAC Name(3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)Oc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl4NO3/c1-23-12-7-5-10(6-8-12)14(16(18,19)20)21-15(22)24-13-4-2-3-11(17)9-13/h2-9,14H,1H3,(H,21,22)/t14-/m0/s1
InChIKeyGHMFMXHBGARTGS-AWEZNQCLSA-N
XLogP5.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.10
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[(4-methoxyphenyl)-phenylmethyl]carbamate
CID 101077412
(3-chlorophenyl) N-pentan-2-ylcarbamate
CID 174677253
2-(3-chlorophenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 99133008
(2S)-2-(3-chlorophenoxy)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99131462
(2S)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94019584
(3-chlorophenyl) N-methoxysulfonylcarbamate
CID 10778122
2-(3-chlorophenoxy)-N-[cyclopropyl-(4-methoxyphenyl)methyl]propanamide
CID 46449829
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
2-(3-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60990738
2-(3-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 100622666
(2R)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94027354
2,5-dichloro-N-[(4-methoxyphenyl)-phenylmethyl]benzamide
CID 16559317

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate (CID 1014610) is (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate is COc1ccc([C@H](NC(=O)Oc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate?
The InChIKey is GHMFMXHBGARTGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13Cl4NO3/c1-23-12-7-5-10(6-8-12)14(16(18,19)20)21-15(22)24-13-4-2-3-11(17)9-13/h2-9,14H,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate?
(3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate has a molecular weight of 409.10 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 1014610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).