[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate

C17H15NO2 — CID 175039383

IUPAC[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
SMILESCc1ccc(C(C#Cc2ccccc2)OC(N)=O)cc1
InChIInChI=1S/C17H15NO2/c1-13-7-10-15(11-8-13)16(20-17(18)19)12-9-14-5-3-2-4-6-14/h2-8,10-11,16H,1H3,(H2,18,19)
InChIKeyHBWZXDJNPOSGSR-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.18
Rot. Bonds2

About [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate

[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate (PubChem CID 175039383) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
PubChem CID175039383
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
SMILESCc1ccc(C(C#Cc2ccccc2)OC(N)=O)cc1
InChIInChI=1S/C17H15NO2/c1-13-7-10-15(11-8-13)16(20-17(18)19)12-9-14-5-3-2-4-6-14/h2-8,10-11,16H,1H3,(H2,18,19)
InChIKeyHBWZXDJNPOSGSR-UHFFFAOYSA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate
CID 175039953
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
ethyl 4-carbamoyloxy-4-phenylbut-2-ynoate
CID 13343300
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
CID 10514818
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid
CID 134845759
[(R)-cyano-(4-methylphenyl)methyl] (2R)-2-methoxy-2-phenylacetate
CID 102182407
3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
CID 91560217
2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate
CID 154717754
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate?
The IUPAC name of [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate (CID 175039383) is [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate.
What is the SMILES notation for [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate?
The canonical SMILES for [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate is Cc1ccc(C(C#Cc2ccccc2)OC(N)=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate?
The InChIKey is HBWZXDJNPOSGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-13-7-10-15(11-8-13)16(20-17(18)19)12-9-14-5-3-2-4-6-14/h2-8,10-11,16H,1H3,(H2,18,19).
What are the key properties of [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate?
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate has a molecular weight of 265.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate is sourced from PubChem (CID 175039383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).