[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

C22H26ClNO3 — CID 174226475

IUPAC[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)CCC(C)(C)[C@@H]3NC(=O)O)cc1Cl
InChIInChI=1S/C22H26ClNO3/c1-13(2)27-19-8-6-15(12-18(19)23)14-5-7-17-16(11-14)9-10-22(3,4)20(17)24-21(25)26/h5-8,11-13,20,24H,9-10H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyKXXMQPJNEQJNRM-HXUWFJFHSA-N
MW387.91 g/mol
LogP6.08
Rot. Bonds4

About [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (PubChem CID 174226475) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
PubChem CID174226475
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)CCC(C)(C)[C@@H]3NC(=O)O)cc1Cl
InChIInChI=1S/C22H26ClNO3/c1-13(2)27-19-8-6-15(12-18(19)23)14-5-7-17-16(11-14)9-10-22(3,4)20(17)24-21(25)26/h5-8,11-13,20,24H,9-10H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyKXXMQPJNEQJNRM-HXUWFJFHSA-N
XLogP6.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The IUPAC name of [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (CID 174226475) is [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The canonical SMILES for [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is CC(C)Oc1ccc(-c2ccc3c(c2)CCC(C)(C)[C@@H]3NC(=O)O)cc1Cl.
What is the InChIKey of [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The InChIKey is KXXMQPJNEQJNRM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-13(2)27-19-8-6-15(12-18(19)23)14-5-7-17-16(11-14)9-10-22(3,4)20(17)24-21(25)26/h5-8,11-13,20,24H,9-10H2,1-4H3,(H,25,26)/t20-/m1/s1.
What are the key properties of [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid has a molecular weight of 387.91 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174226475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).