[6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C21H20ClNO4 — CID 174226646

IUPAC[6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCOc1cc(-c2ccc3c(c2)CCC2(CC2)C3(C=O)NC(=O)O)ccc1Cl
InChIInChI=1S/C21H20ClNO4/c1-27-18-11-14(3-5-17(18)22)13-2-4-16-15(10-13)6-7-20(8-9-20)21(16,12-24)23-19(25)26/h2-5,10-12,23H,6-9H2,1H3,(H,25,26)
InChIKeyIVXXHNMGTKOGSZ-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.40
Rot. Bonds4

About [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 174226646) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name[6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID174226646
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name[6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCOc1cc(-c2ccc3c(c2)CCC2(CC2)C3(C=O)NC(=O)O)ccc1Cl
InChIInChI=1S/C21H20ClNO4/c1-27-18-11-14(3-5-17(18)22)13-2-4-16-15(10-13)6-7-20(8-9-20)21(16,12-24)23-19(25)26/h2-5,10-12,23H,6-9H2,1H3,(H,25,26)
InChIKeyIVXXHNMGTKOGSZ-UHFFFAOYSA-N
XLogP4.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 174226646) is [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is COc1cc(-c2ccc3c(c2)CCC2(CC2)C3(C=O)NC(=O)O)ccc1Cl.
What is the InChIKey of [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is IVXXHNMGTKOGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-27-18-11-14(3-5-17(18)22)13-2-4-16-15(10-13)6-7-20(8-9-20)21(16,12-24)23-19(25)26/h2-5,10-12,23H,6-9H2,1H3,(H,25,26).
What are the key properties of [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
[6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 385.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloro-3-methoxyphenyl)-1-formylspiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 174226646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).