1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol

C18H15NO — CID 58482036

IUPAC1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol
SMILES[C-]#[N+]c1ccc(C(c2ccccc2)C(O)CC#C)cc1
InChIInChI=1S/C18H15NO/c1-3-7-17(20)18(14-8-5-4-6-9-14)15-10-12-16(19-2)13-11-15/h1,4-6,8-13,17-18,20H,7H2
InChIKeyVMOYWMIIRPTDBJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol

1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol (PubChem CID 58482036) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol.

Molecular Properties

Compound Name1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol
PubChem CID58482036
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol
SMILES[C-]#[N+]c1ccc(C(c2ccccc2)C(O)CC#C)cc1
InChIInChI=1S/C18H15NO/c1-3-7-17(20)18(14-8-5-4-6-9-14)15-10-12-16(19-2)13-11-15/h1,4-6,8-13,17-18,20H,7H2
InChIKeyVMOYWMIIRPTDBJ-UHFFFAOYSA-N
XLogP3.75
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-phenylhept-1-yn-4-ol
CID 115840091
1,1-diphenylpent-4-yn-2-amine
CID 55052593
(1S)-2-bromo-1-(4-isocyanophenyl)ethanol
CID 59261886
6-methyl-5-phenyloct-1-yn-4-ol
CID 115839991
2-phenylpent-4-ynenitrile
CID 121216433
3-amino-1-(4-bromophenyl)-1-phenylpropan-2-ol
CID 82094931
3-amino-1-(4-chlorophenyl)-1-phenylpropan-2-ol
CID 82090652
1,1-diphenyl-N-propylpent-4-yn-2-amine
CID 62233521
N-ethyl-1,1-diphenylpent-4-yn-2-amine
CID 62233520
(E,3R)-1-phenylhex-1-en-5-yn-3-ol
CID 11041183
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
(2S)-1,1-diphenylpent-4-en-2-ol
CID 11390776

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol?
The IUPAC name of 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol (CID 58482036) is 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol.
What is the SMILES notation for 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol?
The canonical SMILES for 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol is [C-]#[N+]c1ccc(C(c2ccccc2)C(O)CC#C)cc1.
What is the InChIKey of 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol?
The InChIKey is VMOYWMIIRPTDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c1-3-7-17(20)18(14-8-5-4-6-9-14)15-10-12-16(19-2)13-11-15/h1,4-6,8-13,17-18,20H,7H2.
What are the key properties of 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol?
1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol has a molecular weight of 261.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanophenyl)-1-phenylpent-4-yn-2-ol is sourced from PubChem (CID 58482036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).