4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid

C19H16ClNO6 — CID 118903629

IUPAC4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
SMILESO=CC1(COc2ccc(C(=O)O)cc2[N+](=O)[O-])CCCc2cc(Cl)ccc21
InChIInChI=1S/C19H16ClNO6/c20-14-4-5-15-12(8-14)2-1-7-19(15,10-22)11-27-17-6-3-13(18(23)24)9-16(17)21(25)26/h3-6,8-10H,1-2,7,11H2,(H,23,24)
InChIKeyDUKQKJVFXDOSEV-UHFFFAOYSA-N
MW389.79 g/mol
LogP3.80
Rot. Bonds6

About 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid

4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid (PubChem CID 118903629) has the molecular formula C19H16ClNO6 and a molecular weight of 389.79 g/mol. Its IUPAC name is 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
PubChem CID118903629
Molecular FormulaC19H16ClNO6
Molecular Weight389.79 g/mol
Exact Mass389.07
IUPAC Name4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
SMILESO=CC1(COc2ccc(C(=O)O)cc2[N+](=O)[O-])CCCc2cc(Cl)ccc21
InChIInChI=1S/C19H16ClNO6/c20-14-4-5-15-12(8-14)2-1-7-19(15,10-22)11-27-17-6-3-13(18(23)24)9-16(17)21(25)26/h3-6,8-10H,1-2,7,11H2,(H,23,24)
InChIKeyDUKQKJVFXDOSEV-UHFFFAOYSA-N
XLogP3.80
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 146545503
tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
CID 130367465
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid
CID 166665821
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
acetic acid;N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-4-[[(1R)-6-chloro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-3-nitrobenzamide;(4R)-N-[amino-[(Z,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxamide
CID 159099925
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
CID 170686465
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid?
The IUPAC name of 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid (CID 118903629) is 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid is O=CC1(COc2ccc(C(=O)O)cc2[N+](=O)[O-])CCCc2cc(Cl)ccc21.
What is the InChIKey of 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid?
The InChIKey is DUKQKJVFXDOSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO6/c20-14-4-5-15-12(8-14)2-1-7-19(15,10-22)11-27-17-6-3-13(18(23)24)9-16(17)21(25)26/h3-6,8-10H,1-2,7,11H2,(H,23,24).
What are the key properties of 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid?
4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid has a molecular weight of 389.79 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 118903629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).