2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid

C29H25NO5 — CID 155406677

IUPAC2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid
SMILESCOc1ccc2cc(/C(C)=C/C(=O)Nc3ccc(OCc4ccccc4)cc3C(=O)O)ccc2c1
InChIInChI=1S/C29H25NO5/c1-19(21-8-9-23-16-24(34-2)11-10-22(23)15-21)14-28(31)30-27-13-12-25(17-26(27)29(32)33)35-18-20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,30,31)(H,32,33)/b19-14+
InChIKeyPTLOYPMJJLCVQJ-XMHGGMMESA-N
MW467.52 g/mol
LogP6.17
Rot. Bonds8

About 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid

2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid (PubChem CID 155406677) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid
PubChem CID155406677
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid
SMILESCOc1ccc2cc(/C(C)=C/C(=O)Nc3ccc(OCc4ccccc4)cc3C(=O)O)ccc2c1
InChIInChI=1S/C29H25NO5/c1-19(21-8-9-23-16-24(34-2)11-10-22(23)15-21)14-28(31)30-27-13-12-25(17-26(27)29(32)33)35-18-20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,30,31)(H,32,33)/b19-14+
InChIKeyPTLOYPMJJLCVQJ-XMHGGMMESA-N
XLogP6.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 22724758
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 22724924
ethane;4-phenylmethoxyphthalic acid
CID 90802135
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
N-(7-methoxyquinolin-3-yl)-4-phenylmethoxybenzamide
CID 95745112
N-(2-fluoro-4,5-dimethoxyphenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 72688755
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
N-(4-methoxyphenyl)-3-(naphthalen-2-yloxymethyl)benzamide
CID 1310649
2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
CID 22724667

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid (CID 155406677) is 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid is COc1ccc2cc(/C(C)=C/C(=O)Nc3ccc(OCc4ccccc4)cc3C(=O)O)ccc2c1.
What is the InChIKey of 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid?
The InChIKey is PTLOYPMJJLCVQJ-XMHGGMMESA-N. The full InChI is InChI=1S/C29H25NO5/c1-19(21-8-9-23-16-24(34-2)11-10-22(23)15-21)14-28(31)30-27-13-12-25(17-26(27)29(32)33)35-18-20-6-4-3-5-7-20/h3-17H,18H2,1-2H3,(H,30,31)(H,32,33)/b19-14+.
What are the key properties of 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid?
2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid has a molecular weight of 467.52 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 155406677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).