[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

C21H25NO3 — CID 174172447

IUPAC[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1C
InChIInChI=1S/C21H25NO3/c1-5-25-18-9-7-14(10-13(18)2)15-6-8-17-16(11-15)12-21(3,4)19(17)22-20(23)24/h6-11,19,22H,5,12H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyGPQSQKGQXJOWDZ-IBGZPJMESA-N
MW339.44 g/mol
LogP4.95
Rot. Bonds4

About [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (PubChem CID 174172447) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
PubChem CID174172447
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1C
InChIInChI=1S/C21H25NO3/c1-5-25-18-9-7-14(10-13(18)2)15-6-8-17-16(11-15)12-21(3,4)19(17)22-20(23)24/h6-11,19,22H,5,12H2,1-4H3,(H,23,24)/t19-/m0/s1
InChIKeyGPQSQKGQXJOWDZ-IBGZPJMESA-N
XLogP4.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172326
[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172416
[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172510
[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl] carbamate
CID 175498011
[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174172413
1-ethoxy-2-methyl-4-(4-methylphenyl)benzene
CID 59737736
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172324
[(1R)-6-fluoro-5-(3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172406
[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172468
[5-(3,4-dimethylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296717
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739727
2-ethoxy-4-(3-methyl-4-propoxyphenyl)benzoic acid
CID 71083072

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The IUPAC name of [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (CID 174172447) is [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.
What is the SMILES notation for [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The canonical SMILES for [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is CCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1C.
What is the InChIKey of [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The InChIKey is GPQSQKGQXJOWDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-25-18-9-7-14(10-13(18)2)15-6-8-17-16(11-15)12-21(3,4)19(17)22-20(23)24/h6-11,19,22H,5,12H2,1-4H3,(H,23,24)/t19-/m0/s1.
What are the key properties of [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid has a molecular weight of 339.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is sourced from PubChem (CID 174172447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).