methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate

C27H24Cl3NO4 — CID 70811119

IUPACmethyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C27H24Cl3NO4/c1-16-14-18(26(32)31-13-3-4-23(31)27(33)34-2)7-12-24(16)35-25(17-5-8-19(28)9-6-17)21-11-10-20(29)15-22(21)30/h5-12,14-15,23,25H,3-4,13H2,1-2H3/t23-,25?/m0/s1
InChIKeyWLTCDJXKNSJVRG-LFQPHHBNSA-N
MW532.85 g/mol
LogP6.90
Rot. Bonds6

About methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate (PubChem CID 70811119) has the molecular formula C27H24Cl3NO4 and a molecular weight of 532.85 g/mol. Its IUPAC name is methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate
PubChem CID70811119
Molecular FormulaC27H24Cl3NO4
Molecular Weight532.85 g/mol
Exact Mass531.08
IUPAC Namemethyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C27H24Cl3NO4/c1-16-14-18(26(32)31-13-3-4-23(31)27(33)34-2)7-12-24(16)35-25(17-5-8-19(28)9-6-17)21-11-10-20(29)15-22(21)30/h5-12,14-15,23,25H,3-4,13H2,1-2H3/t23-,25?/m0/s1
InChIKeyWLTCDJXKNSJVRG-LFQPHHBNSA-N
XLogP6.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzamide
CID 66558271
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1226630
methyl 3-[[[4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-methylbenzoyl]amino]methyl]-1,3-thiazolidine-4-carboxylate
CID 66558273
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388589
methyl 1-(4-chloro-1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410189
methyl (2S)-1-(4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylate
CID 908743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate (CID 70811119) is methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1ccc(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate?
The InChIKey is WLTCDJXKNSJVRG-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H24Cl3NO4/c1-16-14-18(26(32)31-13-3-4-23(31)27(33)34-2)7-12-24(16)35-25(17-5-8-19(28)9-6-17)21-11-10-20(29)15-22(21)30/h5-12,14-15,23,25H,3-4,13H2,1-2H3/t23-,25?/m0/s1.
What are the key properties of methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate has a molecular weight of 532.85 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[(4-chlorophenyl)-(2,4-dichlorophenyl)methoxy]-3-methylbenzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70811119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).