2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate

C19H27NO4 — CID 89019447

IUPAC2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate
SMILESCCCCOc1ccc(CCOC(=O)CCCCCN=C=O)cc1
InChIInChI=1S/C19H27NO4/c1-2-3-14-23-18-10-8-17(9-11-18)12-15-24-19(22)7-5-4-6-13-20-16-21/h8-11H,2-7,12-15H2,1H3
InChIKeyNWROCWXOVYYXBX-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.85
Rot. Bonds13

About 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate

2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate (PubChem CID 89019447) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate.

Molecular Properties

Compound Name2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate
PubChem CID89019447
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate
SMILESCCCCOc1ccc(CCOC(=O)CCCCCN=C=O)cc1
InChIInChI=1S/C19H27NO4/c1-2-3-14-23-18-10-8-17(9-11-18)12-15-24-19(22)7-5-4-6-13-20-16-21/h8-11H,2-7,12-15H2,1H3
InChIKeyNWROCWXOVYYXBX-UHFFFAOYSA-N
XLogP3.85
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butoxy-4-(2-isocyanatoethyl)benzene
CID 87185028
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
butyl 4-(4-aminophenyl)butanoate
CID 89374601
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
2-[4-(2-butanoyloxyethyl)phenoxy]acetic acid
CID 153492689
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate?
The IUPAC name of 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate (CID 89019447) is 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate.
What is the SMILES notation for 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate?
The canonical SMILES for 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate is CCCCOc1ccc(CCOC(=O)CCCCCN=C=O)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate?
The InChIKey is NWROCWXOVYYXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-3-14-23-18-10-8-17(9-11-18)12-15-24-19(22)7-5-4-6-13-20-16-21/h8-11H,2-7,12-15H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate?
2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate has a molecular weight of 333.43 g/mol, XLogP of 3.85, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate is sourced from PubChem (CID 89019447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).