(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

C27H25ClN2O3 — CID 21092679

IUPAC(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(O)c1ccccc1)C1C/C(=C\Cl)CN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25ClN2O3/c28-16-19-15-24(26(32)29-17-25(31)22-9-5-2-6-10-22)30(18-19)27(33)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,16,24-25,31H,15,17-18H2,(H,29,32)/b19-16+
InChIKeyDLSSSJJOCVWFHE-KNTRCKAVSA-N
MW460.96 g/mol
LogP4.54
Rot. Bonds6

About (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 21092679) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID21092679
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(O)c1ccccc1)C1C/C(=C\Cl)CN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25ClN2O3/c28-16-19-15-24(26(32)29-17-25(31)22-9-5-2-6-10-22)30(18-19)27(33)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,16,24-25,31H,15,17-18H2,(H,29,32)/b19-16+
InChIKeyDLSSSJJOCVWFHE-KNTRCKAVSA-N
XLogP4.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 152761678
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
(2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-(4-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87753023
1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide
CID 178063729
(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 10164145
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10141901
N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
CID 87667337
(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131726386
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969952

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 21092679) is (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is O=C(NCC(O)c1ccccc1)C1C/C(=C\Cl)CN1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is DLSSSJJOCVWFHE-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c28-16-19-15-24(26(32)29-17-25(31)22-9-5-2-6-10-22)30(18-19)27(33)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,16,24-25,31H,15,17-18H2,(H,29,32)/b19-16+.
What are the key properties of (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21092679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).