[4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate

C23H19Cl2NO3 — CID 2533185

IUPAC[4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H19Cl2NO3/c1-14(19-9-12-21(24)22(25)13-19)26-23(28)18-5-3-16(4-6-18)17-7-10-20(11-8-17)29-15(2)27/h3-14H,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyKXYJOYOAVTVSKD-CQSZACIVSA-N
MW428.32 g/mol
LogP6.08
Rot. Bonds5

About [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate

[4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate (PubChem CID 2533185) has the molecular formula C23H19Cl2NO3 and a molecular weight of 428.32 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate
PubChem CID2533185
Molecular FormulaC23H19Cl2NO3
Molecular Weight428.32 g/mol
Exact Mass427.07
IUPAC Name[4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H19Cl2NO3/c1-14(19-9-12-21(24)22(25)13-19)26-23(28)18-5-3-16(4-6-18)17-7-10-20(11-8-17)29-15(2)27/h3-14H,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyKXYJOYOAVTVSKD-CQSZACIVSA-N
XLogP6.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl] acetate
CID 690409
4-(acetamidomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 78804735
phenyl N-[1-(3,4-dichlorophenyl)ethyl]carbamate
CID 60629562
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-methylbenzamide
CID 61249263
[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-fluorobenzamide
CID 63188927
3-bromo-5-chloro-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 107951762
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
3-(chloromethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 43470617

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate (CID 2533185) is [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate?
The InChIKey is KXYJOYOAVTVSKD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19Cl2NO3/c1-14(19-9-12-21(24)22(25)13-19)26-23(28)18-5-3-16(4-6-18)17-7-10-20(11-8-17)29-15(2)27/h3-14H,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate?
[4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate has a molecular weight of 428.32 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-(3,4-dichlorophenyl)ethyl]carbamoyl]phenyl]phenyl] acetate is sourced from PubChem (CID 2533185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).