4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid

C26H29NO4 — CID 19906361

IUPAC4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cccc2ccc(CCCCC(=O)N(C)C)cc12
InChIInChI=1S/C26H29NO4/c1-27(2)25(28)10-5-4-7-18-11-12-19-8-6-9-20(23(19)15-18)16-21-13-14-22(26(29)30)17-24(21)31-3/h6,8-9,11-15,17H,4-5,7,10,16H2,1-3H3,(H,29,30)
InChIKeyFITTZDBKIKUTAG-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.94
Rot. Bonds9

About 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid

4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 19906361) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID19906361
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cc1cccc2ccc(CCCCC(=O)N(C)C)cc12
InChIInChI=1S/C26H29NO4/c1-27(2)25(28)10-5-4-7-18-11-12-19-8-6-9-20(23(19)15-18)16-21-13-14-22(26(29)30)17-24(21)31-3/h6,8-9,11-15,17H,4-5,7,10,16H2,1-3H3,(H,29,30)
InChIKeyFITTZDBKIKUTAG-UHFFFAOYSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(4-carboxy-2-methoxyphenyl)methyl]naphthalene-2-carboxylic acid
CID 67896407
4-[(7-carbamoylnaphthalen-1-yl)methyl]-3-methoxybenzoic acid
CID 19906374
methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate
CID 54134676
3-methoxy-4-[[7-[(Z)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]naphthalen-1-yl]methyl]benzoic acid
CID 67896435
4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882645
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
8-ethylnaphthalene-2-carboxylic acid
CID 151555828
5-[4-(isoquinolin-1-ylmethyl)phenyl]-N,N-dimethylpentanamide
CID 67120735
6-(8-methoxyoctyl)naphthalene-2-carboxylic acid
CID 151877744
5-[3-(3-aminopropyl)phenyl]-N,N-dimethylpentanamide;hydrochloride
CID 66743271
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one
CID 58065102

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid (CID 19906361) is 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cc1cccc2ccc(CCCCC(=O)N(C)C)cc12.
What is the InChIKey of 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is FITTZDBKIKUTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-27(2)25(28)10-5-4-7-18-11-12-19-8-6-9-20(23(19)15-18)16-21-13-14-22(26(29)30)17-24(21)31-3/h6,8-9,11-15,17H,4-5,7,10,16H2,1-3H3,(H,29,30).
What are the key properties of 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid?
4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 419.52 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 19906361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).