[6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate

C20H22ClNO3 — CID 175568855

IUPAC[6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate
SMILESCOc1cc(-c2ccc3c(c2)CCC(C)(C)C3OC(N)=O)ccc1Cl
InChIInChI=1S/C20H22ClNO3/c1-20(2)9-8-14-10-12(4-6-15(14)18(20)25-19(22)23)13-5-7-16(21)17(11-13)24-3/h4-7,10-11,18H,8-9H2,1-3H3,(H2,22,23)
InChIKeyYFMDEJAZOFSTJI-UHFFFAOYSA-N
MW359.85 g/mol
LogP5.12
Rot. Bonds3

About [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate

[6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate (PubChem CID 175568855) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate.

Molecular Properties

Compound Name[6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate
PubChem CID175568855
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name[6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate
SMILESCOc1cc(-c2ccc3c(c2)CCC(C)(C)C3OC(N)=O)ccc1Cl
InChIInChI=1S/C20H22ClNO3/c1-20(2)9-8-14-10-12(4-6-15(14)18(20)25-19(22)23)13-5-7-16(21)17(11-13)24-3/h4-7,10-11,18H,8-9H2,1-3H3,(H2,22,23)
InChIKeyYFMDEJAZOFSTJI-UHFFFAOYSA-N
XLogP5.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate?
The IUPAC name of [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate (CID 175568855) is [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate.
What is the SMILES notation for [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate?
The canonical SMILES for [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate is COc1cc(-c2ccc3c(c2)CCC(C)(C)C3OC(N)=O)ccc1Cl.
What is the InChIKey of [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate?
The InChIKey is YFMDEJAZOFSTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-20(2)9-8-14-10-12(4-6-15(14)18(20)25-19(22)23)13-5-7-16(21)17(11-13)24-3/h4-7,10-11,18H,8-9H2,1-3H3,(H2,22,23).
What are the key properties of [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate?
[6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate has a molecular weight of 359.85 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate is sourced from PubChem (CID 175568855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).