[(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C21H24ClNO3 — CID 175497935

IUPAC[(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCC(C)Oc1cc(Cl)cc(-c2ccc3c(c2)CC(C)(C)[C@H]3OC(N)=O)c1
InChIInChI=1S/C21H24ClNO3/c1-12(2)25-17-9-14(8-16(22)10-17)13-5-6-18-15(7-13)11-21(3,4)19(18)26-20(23)24/h5-10,12,19H,11H2,1-4H3,(H2,23,24)/t19-/m0/s1
InChIKeyQOYMTFMAPUZFFE-IBGZPJMESA-N
MW373.88 g/mol
LogP5.51
Rot. Bonds4

About [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175497935) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175497935
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name[(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCC(C)Oc1cc(Cl)cc(-c2ccc3c(c2)CC(C)(C)[C@H]3OC(N)=O)c1
InChIInChI=1S/C21H24ClNO3/c1-12(2)25-17-9-14(8-16(22)10-17)13-5-6-18-15(7-13)11-21(3,4)19(18)26-20(23)24/h5-10,12,19H,11H2,1-4H3,(H2,23,24)/t19-/m0/s1
InChIKeyQOYMTFMAPUZFFE-IBGZPJMESA-N
XLogP5.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175497935) is [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is CC(C)Oc1cc(Cl)cc(-c2ccc3c(c2)CC(C)(C)[C@H]3OC(N)=O)c1.
What is the InChIKey of [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is QOYMTFMAPUZFFE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-12(2)25-17-9-14(8-16(22)10-17)13-5-6-18-15(7-13)11-21(3,4)19(18)26-20(23)24/h5-10,12,19H,11H2,1-4H3,(H2,23,24)/t19-/m0/s1.
What are the key properties of [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 373.88 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-(3-chloro-5-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175497935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).