1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene

C16H18ClNO3 — CID 117492693

IUPAC1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1cc(C2(N=C=O)CCC2)c(Cl)cc1OCC1CC1
InChIInChI=1S/C16H18ClNO3/c1-20-14-7-12(16(18-10-19)5-2-6-16)13(17)8-15(14)21-9-11-3-4-11/h7-8,11H,2-6,9H2,1H3
InChIKeyQHPKMSQDJDPTKX-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.85
Rot. Bonds6

About 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene

1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene (PubChem CID 117492693) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
PubChem CID117492693
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
SMILESCOc1cc(C2(N=C=O)CCC2)c(Cl)cc1OCC1CC1
InChIInChI=1S/C16H18ClNO3/c1-20-14-7-12(16(18-10-19)5-2-6-16)13(17)8-15(14)21-9-11-3-4-11/h7-8,11H,2-6,9H2,1H3
InChIKeyQHPKMSQDJDPTKX-UHFFFAOYSA-N
XLogP3.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
CID 117471217
1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117473987
1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117471226
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-chloro-4-ethoxy-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117422754
2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117431403
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-methylsulfonylbenzene
CID 117496207
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
2-[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-amine
CID 117427905
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The IUPAC name of 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene (CID 117492693) is 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene.
What is the SMILES notation for 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The canonical SMILES for 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene is COc1cc(C2(N=C=O)CCC2)c(Cl)cc1OCC1CC1.
What is the InChIKey of 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
The InChIKey is QHPKMSQDJDPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-20-14-7-12(16(18-10-19)5-2-6-16)13(17)8-15(14)21-9-11-3-4-11/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene?
1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene has a molecular weight of 307.78 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene is sourced from PubChem (CID 117492693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).