(E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid

C23H23NO3 — CID 143249662

IUPAC(E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(CNc2cccc(C)c2/C=C(\C)C(=O)O)c2ccccc12
InChIInChI=1S/C23H23NO3/c1-15-7-6-10-21(20(15)13-16(2)23(25)26)24-14-17-11-12-22(27-3)19-9-5-4-8-18(17)19/h4-13,24H,14H2,1-3H3,(H,25,26)/b16-13+
InChIKeyFIEKYSYGHSNVKV-DTQAZKPQSA-N
MW361.44 g/mol
LogP5.26
Rot. Bonds6

About (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid

(E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid (PubChem CID 143249662) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid
PubChem CID143249662
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(CNc2cccc(C)c2/C=C(\C)C(=O)O)c2ccccc12
InChIInChI=1S/C23H23NO3/c1-15-7-6-10-21(20(15)13-16(2)23(25)26)24-14-17-11-12-22(27-3)19-9-5-4-8-18(17)19/h4-13,24H,14H2,1-3H3,(H,25,26)/b16-13+
InChIKeyFIEKYSYGHSNVKV-DTQAZKPQSA-N
XLogP5.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol
CID 107850406
(E)-2-methyl-3-(2-methylnaphthalen-1-yl)prop-2-enoic acid
CID 170873203
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]-2-methylaniline
CID 39425332
N-[2-[(4-methoxynaphthalen-1-yl)methylamino]ethyl]acetamide
CID 78974984
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
2-(2-fluorophenyl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 17367744
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
5-bromo-2-methoxy-N-[(2-methylphenyl)methyl]aniline
CID 61060558
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
3-[(4-methoxynaphthalen-1-yl)methylamino]-N-methylpropanamide
CID 78998463

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid (CID 143249662) is (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid is COc1ccc(CNc2cccc(C)c2/C=C(\C)C(=O)O)c2ccccc12.
What is the InChIKey of (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is FIEKYSYGHSNVKV-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H23NO3/c1-15-7-6-10-21(20(15)13-16(2)23(25)26)24-14-17-11-12-22(27-3)19-9-5-4-8-18(17)19/h4-13,24H,14H2,1-3H3,(H,25,26)/b16-13+.
What are the key properties of (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 361.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 143249662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).