[(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid

C20H19NO3 — CID 174226518

IUPAC[(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid
SMILESCCc1cccc(-c2ccc3c(c2)CC=C[C@]3(C=O)NC(=O)O)c1
InChIInChI=1S/C20H19NO3/c1-2-14-5-3-6-15(11-14)16-8-9-18-17(12-16)7-4-10-20(18,13-22)21-19(23)24/h3-6,8-13,21H,2,7H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyKCURZIHNEYXGSD-HXUWFJFHSA-N
MW321.38 g/mol
LogP3.69
Rot. Bonds4

About [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid

[(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid (PubChem CID 174226518) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid
PubChem CID174226518
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name[(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid
SMILESCCc1cccc(-c2ccc3c(c2)CC=C[C@]3(C=O)NC(=O)O)c1
InChIInChI=1S/C20H19NO3/c1-2-14-5-3-6-15(11-14)16-8-9-18-17(12-16)7-4-10-20(18,13-22)21-19(23)24/h3-6,8-13,21H,2,7H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyKCURZIHNEYXGSD-HXUWFJFHSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-formyl-7-(4-propan-2-yloxyphenyl)-4H-naphthalen-1-yl]carbamic acid
CID 174226457
[(1S)-6-(3-ethoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226395
4-(3-ethylphenyl)-2-methylbenzaldehyde
CID 174256468
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
1-ethyl-3-phenylbenzene;propane
CID 145466525
[(1S)-1-formyl-6-(3-propan-2-ylphenyl)spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226573
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
4-(3-ethylphenyl)benzamide
CID 54454087
1-ethyl-3-(3-ethylphenyl)benzene;methanediamine
CID 134305122
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
4-[2-[3-(3-ethylphenyl)phenyl]ethyl]-1,2-dimethylbenzene;propane
CID 142939514
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid?
The IUPAC name of [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid (CID 174226518) is [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid?
The canonical SMILES for [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid is CCc1cccc(-c2ccc3c(c2)CC=C[C@]3(C=O)NC(=O)O)c1.
What is the InChIKey of [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid?
The InChIKey is KCURZIHNEYXGSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-14-5-3-6-15(11-14)16-8-9-18-17(12-16)7-4-10-20(18,13-22)21-19(23)24/h3-6,8-13,21H,2,7H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid?
[(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid has a molecular weight of 321.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-(3-ethylphenyl)-1-formyl-4H-naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174226518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).