methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate

C27H29NO4 — CID 54134676

IUPACmethyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cccc3ccc(C=CCCC(=O)N(C)C)cc23)c(OC)c1
InChIInChI=1S/C27H29NO4/c1-28(2)26(29)11-6-5-8-19-12-13-20-9-7-10-21(24(20)16-19)17-22-14-15-23(27(30)32-4)18-25(22)31-3/h5,7-10,12-16,18H,6,11,17H2,1-4H3
InChIKeyNWVIEKFYHVWPDS-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.11
Rot. Bonds8

About methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate

methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate (PubChem CID 54134676) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate
PubChem CID54134676
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namemethyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2cccc3ccc(C=CCCC(=O)N(C)C)cc23)c(OC)c1
InChIInChI=1S/C27H29NO4/c1-28(2)26(29)11-6-5-8-19-12-13-20-9-7-10-21(24(20)16-19)17-22-14-15-23(27(30)32-4)18-25(22)31-3/h5,7-10,12-16,18H,6,11,17H2,1-4H3
InChIKeyNWVIEKFYHVWPDS-UHFFFAOYSA-N
XLogP5.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 67834722
4-[[7-[5-(dimethylamino)-5-oxopentyl]naphthalen-1-yl]methyl]-3-methoxybenzoic acid
CID 19906361
8-[(4-carboxy-2-methoxyphenyl)methyl]naphthalene-2-carboxylic acid
CID 67896407
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-[(7-carbamoylnaphthalen-1-yl)methyl]-3-methoxybenzoic acid
CID 19906374
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate (CID 54134676) is methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2cccc3ccc(C=CCCC(=O)N(C)C)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate?
The InChIKey is NWVIEKFYHVWPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-28(2)26(29)11-6-5-8-19-12-13-20-9-7-10-21(24(20)16-19)17-22-14-15-23(27(30)32-4)18-25(22)31-3/h5,7-10,12-16,18H,6,11,17H2,1-4H3.
What are the key properties of methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate?
methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 431.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[5-(dimethylamino)-5-oxopent-1-enyl]naphthalen-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 54134676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).