[7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

C20H22ClNO5 — CID 175253115

IUPAC[7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCOc1ccc(Cl)c(-c2cc3c(cc2OC)C(OC(N)=O)C(C)(C)CO3)c1
InChIInChI=1S/C20H22ClNO5/c1-20(2)10-26-17-8-13(12-7-11(24-3)5-6-15(12)21)16(25-4)9-14(17)18(20)27-19(22)23/h5-9,18H,10H2,1-4H3,(H2,22,23)
InChIKeyOEWUHJCGXMWLBU-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.58
Rot. Bonds4

About [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

[7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175253115) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175253115
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCOc1ccc(Cl)c(-c2cc3c(cc2OC)C(OC(N)=O)C(C)(C)CO3)c1
InChIInChI=1S/C20H22ClNO5/c1-20(2)10-26-17-8-13(12-7-11(24-3)5-6-15(12)21)16(25-4)9-14(17)18(20)27-19(22)23/h5-9,18H,10H2,1-4H3,(H2,22,23)
InChIKeyOEWUHJCGXMWLBU-UHFFFAOYSA-N
XLogP4.58
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175253115) is [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is COc1ccc(Cl)c(-c2cc3c(cc2OC)C(OC(N)=O)C(C)(C)CO3)c1.
What is the InChIKey of [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is OEWUHJCGXMWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-20(2)10-26-17-8-13(12-7-11(24-3)5-6-15(12)21)16(25-4)9-14(17)18(20)27-19(22)23/h5-9,18H,10H2,1-4H3,(H2,22,23).
What are the key properties of [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 391.85 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloro-5-methoxyphenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175253115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).