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

C29H28Cl2N2O4 — CID 23778246

IUPAC(4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCc2ccc(Cl)cc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C29H28Cl2N2O4/c1-2-15-29(28(35)32-19-22-9-12-23(30)18-25(22)31)26(20-7-4-3-5-8-20)37-27(33-29)21-10-13-24(14-11-21)36-17-6-16-34/h2-5,7-14,18,26,34H,1,6,15-17,19H2,(H,32,35)/t26-,29-/m1/s1
InChIKeyRRLDPVOAJXYDRF-GGXMVOPNSA-N
MW539.46 g/mol
LogP5.90
Rot. Bonds11

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

(4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778246) has the molecular formula C29H28Cl2N2O4 and a molecular weight of 539.46 g/mol. Its IUPAC name is (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23778246
Molecular FormulaC29H28Cl2N2O4
Molecular Weight539.46 g/mol
Exact Mass538.14
IUPAC Name(4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NCc2ccc(Cl)cc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C29H28Cl2N2O4/c1-2-15-29(28(35)32-19-22-9-12-23(30)18-25(22)31)26(20-7-4-3-5-8-20)37-27(33-29)21-10-13-24(14-11-21)36-17-6-16-34/h2-5,7-14,18,26,34H,1,6,15-17,19H2,(H,32,35)/t26-,29-/m1/s1
InChIKeyRRLDPVOAJXYDRF-GGXMVOPNSA-N
XLogP5.90
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 55.90
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

(4S,5S)-5-(4-bromophenyl)-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777949
(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
(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)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835864
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23749307
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 24868521
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835401
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806412
(4R,5R)-N-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
CID 23836102
(4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23806518
(4R,5R)-4-benzyl-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23806492
(4S,5S)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23919317

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (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) is (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCc2ccc(Cl)cc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is RRLDPVOAJXYDRF-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H28Cl2N2O4/c1-2-15-29(28(35)32-19-22-9-12-23(30)18-25(22)31)26(20-7-4-3-5-8-20)37-27(33-29)21-10-13-24(14-11-21)36-17-6-16-34/h2-5,7-14,18,26,34H,1,6,15-17,19H2,(H,32,35)/t26-,29-/m1/s1.
What are the key properties of (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 539.46 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-N-[(2,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).