benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate

C31H29NO4 — CID 177429186

IUPACbenzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate
SMILESCOc1ccc([C@@H]2c3ccccc3O[C@H](NC(=O)OCc3ccccc3)[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C31H29NO4/c1-21-9-8-12-24(19-21)29-28(23-15-17-25(34-2)18-16-23)26-13-6-7-14-27(26)36-30(29)32-31(33)35-20-22-10-4-3-5-11-22/h3-19,28-30H,20H2,1-2H3,(H,32,33)/t28-,29+,30+/m1/s1
InChIKeyWJURLBCWMCQJCR-NGDRWEMDSA-N
MW479.58 g/mol
LogP6.56
Rot. Bonds6

About benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate

benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate (PubChem CID 177429186) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate
PubChem CID177429186
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Namebenzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate
SMILESCOc1ccc([C@@H]2c3ccccc3O[C@H](NC(=O)OCc3ccccc3)[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/C31H29NO4/c1-21-9-8-12-24(19-21)29-28(23-15-17-25(34-2)18-16-23)26-13-6-7-14-27(26)36-30(29)32-31(33)35-20-22-10-4-3-5-11-22/h3-19,28-30H,20H2,1-2H3,(H,32,33)/t28-,29+,30+/m1/s1
InChIKeyWJURLBCWMCQJCR-NGDRWEMDSA-N
XLogP6.56
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate (CID 177429186) is benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate is COc1ccc([C@@H]2c3ccccc3O[C@H](NC(=O)OCc3ccccc3)[C@H]2c2cccc(C)c2)cc1.
What is the InChIKey of benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate?
The InChIKey is WJURLBCWMCQJCR-NGDRWEMDSA-N. The full InChI is InChI=1S/C31H29NO4/c1-21-9-8-12-24(19-21)29-28(23-15-17-25(34-2)18-16-23)26-13-6-7-14-27(26)36-30(29)32-31(33)35-20-22-10-4-3-5-11-22/h3-19,28-30H,20H2,1-2H3,(H,32,33)/t28-,29+,30+/m1/s1.
What are the key properties of benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate?
benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4R)-4-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]carbamate is sourced from PubChem (CID 177429186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).