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

C29H30N2O4 — CID 23749307

IUPAC(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H30N2O4/c1-3-18-29(28(33)30-2)26(23-12-10-22(11-13-23)21-8-5-4-6-9-21)35-27(31-29)24-14-16-25(17-15-24)34-20-7-19-32/h3-6,8-17,26,32H,1,7,18-20H2,2H3,(H,30,33)/t26-,29-/m1/s1
InChIKeyNGCCOFBTWSAZQL-GGXMVOPNSA-N
MW470.57 g/mol
LogP4.69
Rot. Bonds10

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

(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23749307) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
PubChem CID23749307
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
SMILESC=CC[C@@]1(C(=O)NC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H30N2O4/c1-3-18-29(28(33)30-2)26(23-12-10-22(11-13-23)21-8-5-4-6-9-21)35-27(31-29)24-14-16-25(17-15-24)34-20-7-19-32/h3-6,8-17,26,32H,1,7,18-20H2,2H3,(H,30,33)/t26-,29-/m1/s1
InChIKeyNGCCOFBTWSAZQL-GGXMVOPNSA-N
XLogP4.69
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.69
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)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806412
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23835864
(4R,5R)-N-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23892145
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23835401
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 24868521
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N,5-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947268
(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
(4S,5S)-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23864236
[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 23778373
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23891170
(4R,5R)-5-(4-bromophenyl)-N-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23748435
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The IUPAC name of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23749307) is (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NC)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
The InChIKey is NGCCOFBTWSAZQL-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-3-18-29(28(33)30-2)26(23-12-10-22(11-13-23)21-8-5-4-6-9-21)35-27(31-29)24-14-16-25(17-15-24)34-20-7-19-32/h3-6,8-17,26,32H,1,7,18-20H2,2H3,(H,30,33)/t26-,29-/m1/s1.
What are the key properties of (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23749307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).