(4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

C26H30Cl2N2O4 — CID 23863637

IUPAC(4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCCC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl2N2O4/c1-3-5-14-29-25(32)26(13-4-2)23(21-12-9-19(27)17-22(21)28)34-24(30-26)18-7-10-20(11-8-18)33-16-6-15-31/h4,7-12,17,23,31H,2-3,5-6,13-16H2,1H3,(H,29,32)/t23-,26-/m1/s1
InChIKeyXXLOLZQHFQPCNH-ZEQKJWHPSA-N
MW505.44 g/mol
LogP5.50
Rot. Bonds12

About (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23863637) has the molecular formula C26H30Cl2N2O4 and a molecular weight of 505.44 g/mol. Its IUPAC name is (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23863637
Molecular FormulaC26H30Cl2N2O4
Molecular Weight505.44 g/mol
Exact Mass504.16
IUPAC Name(4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCCCC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H30Cl2N2O4/c1-3-5-14-29-25(32)26(13-4-2)23(21-12-9-19(27)17-22(21)28)34-24(30-26)18-7-10-20(11-8-18)33-16-6-15-31/h4,7-12,17,23,31H,2-3,5-6,13-16H2,1H3,(H,29,32)/t23-,26-/m1/s1
InChIKeyXXLOLZQHFQPCNH-ZEQKJWHPSA-N
XLogP5.50
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-5-(2,4-dichlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23948020
(4S,5S)-N'-(cyclopropylmethyl)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748244
(4R,5R)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
CID 23777510
(4R,5R)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
CID 23920154
(4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23778246
(4R,5R)-4-benzyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
CID 23976128
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-N-propyl-5H-1,3-oxazole-4-carboxamide
CID 23947476
(4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23806359
(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835782
(4R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
CID 23948037
(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947800
(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23778310

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23863637) is (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCCCC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is XXLOLZQHFQPCNH-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4/c1-3-5-14-29-25(32)26(13-4-2)23(21-12-9-19(27)17-22(21)28)34-24(30-26)18-7-10-20(11-8-18)33-16-6-15-31/h4,7-12,17,23,31H,2-3,5-6,13-16H2,1H3,(H,29,32)/t23-,26-/m1/s1.
What are the key properties of (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 505.44 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-N-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23863637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).