N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide

C23H23NO3 — CID 90900808

IUPACN-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N[C@H](c2ccc3ccccc3c2)[C@H](O)CO)cc1
InChIInChI=1S/C23H23NO3/c1-16-6-8-17(9-7-16)10-13-22(27)24-23(21(26)15-25)20-12-11-18-4-2-3-5-19(18)14-20/h2-14,21,23,25-26H,15H2,1H3,(H,24,27)/t21-,23-/m1/s1
InChIKeyZFRDRPWMXMVRPW-FYYLOGMGSA-N
MW361.44 g/mol
LogP3.37
Rot. Bonds6

About N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide

N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 90900808) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID90900808
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC NameN-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N[C@H](c2ccc3ccccc3c2)[C@H](O)CO)cc1
InChIInChI=1S/C23H23NO3/c1-16-6-8-17(9-7-16)10-13-22(27)24-23(21(26)15-25)20-12-11-18-4-2-3-5-19(18)14-20/h2-14,21,23,25-26H,15H2,1H3,(H,24,27)/t21-,23-/m1/s1
InChIKeyZFRDRPWMXMVRPW-FYYLOGMGSA-N
XLogP3.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-difluorophenyl)-N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]prop-2-enamide
CID 90755310
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]-3-(3-methylphenyl)prop-2-enamide
CID 91155586
(E)-3-(4-chlorophenyl)-N-[(1R)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 7899703
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
(E)-N-[(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 132760659
(E)-N-[(R)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947103
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(E)-N-[(S)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947102
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
(E)-3-(4-chlorophenyl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43915668

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide (CID 90900808) is N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)N[C@H](c2ccc3ccccc3c2)[C@H](O)CO)cc1.
What is the InChIKey of N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is ZFRDRPWMXMVRPW-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-6-8-17(9-7-16)10-13-22(27)24-23(21(26)15-25)20-12-11-18-4-2-3-5-19(18)14-20/h2-14,21,23,25-26H,15H2,1H3,(H,24,27)/t21-,23-/m1/s1.
What are the key properties of N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide?
N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 361.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2,3-dihydroxy-1-naphthalen-2-ylpropyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 90900808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).