1-isocyanato-4-(2-methylpentadecan-2-yl)benzene

C23H37NO — CID 20519751

IUPAC1-isocyanato-4-(2-methylpentadecan-2-yl)benzene
SMILESCCCCCCCCCCCCCC(C)(C)c1ccc(N=C=O)cc1
InChIInChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-23(2,3)21-15-17-22(18-16-21)24-20-25/h15-18H,4-14,19H2,1-3H3
InChIKeyCBXLWLZMIWKYGC-UHFFFAOYSA-N
MW343.56 g/mol
LogP7.63
Rot. Bonds14

About 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene

1-isocyanato-4-(2-methylpentadecan-2-yl)benzene (PubChem CID 20519751) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(2-methylpentadecan-2-yl)benzene
PubChem CID20519751
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name1-isocyanato-4-(2-methylpentadecan-2-yl)benzene
SMILESCCCCCCCCCCCCCC(C)(C)c1ccc(N=C=O)cc1
InChIInChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-23(2,3)21-15-17-22(18-16-21)24-20-25/h15-18H,4-14,19H2,1-3H3
InChIKeyCBXLWLZMIWKYGC-UHFFFAOYSA-N
XLogP7.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929
1-ethyl-4-(2-methylheptan-2-yl)benzene
CID 54310984
4-(2-methylnonan-2-yl)benzamide
CID 154959584
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 19004851
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426
2-[4-(2-methyloctan-2-yl)phenoxy]ethanol
CID 102437281
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methyloctan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925855
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
CID 150888891
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene?
The IUPAC name of 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene (CID 20519751) is 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene.
What is the SMILES notation for 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene?
The canonical SMILES for 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene is CCCCCCCCCCCCCC(C)(C)c1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene?
The InChIKey is CBXLWLZMIWKYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-23(2,3)21-15-17-22(18-16-21)24-20-25/h15-18H,4-14,19H2,1-3H3.
What are the key properties of 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene?
1-isocyanato-4-(2-methylpentadecan-2-yl)benzene has a molecular weight of 343.56 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(2-methylpentadecan-2-yl)benzene is sourced from PubChem (CID 20519751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).