2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid

C22H19NO4 — CID 22724667

IUPAC2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
SMILESCOc1c(/C(C)=C\C(=O)Nc2ccccc2C(=O)O)ccc2ccccc12
InChIInChI=1S/C22H19NO4/c1-14(13-20(24)23-19-10-6-5-9-18(19)22(25)26)16-12-11-15-7-3-4-8-17(15)21(16)27-2/h3-13H,1-2H3,(H,23,24)(H,25,26)/b14-13-
InChIKeyPKVWQOFVIYSHMQ-YPKPFQOOSA-N
MW361.40 g/mol
LogP4.59
Rot. Bonds5

About 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid

2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid (PubChem CID 22724667) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
PubChem CID22724667
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
SMILESCOc1c(/C(C)=C\C(=O)Nc2ccccc2C(=O)O)ccc2ccccc12
InChIInChI=1S/C22H19NO4/c1-14(13-20(24)23-19-10-6-5-9-18(19)22(25)26)16-12-11-15-7-3-4-8-17(15)21(16)27-2/h3-13H,1-2H3,(H,23,24)(H,25,26)/b14-13-
InChIKeyPKVWQOFVIYSHMQ-YPKPFQOOSA-N
XLogP4.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.59
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

2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
CID 22724800
2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
CID 90770436
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 22724817
2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid
CID 155406677
CID 170843062
CID 170843062
5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid (CID 22724667) is 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid is COc1c(/C(C)=C\C(=O)Nc2ccccc2C(=O)O)ccc2ccccc12.
What is the InChIKey of 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid?
The InChIKey is PKVWQOFVIYSHMQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H19NO4/c1-14(13-20(24)23-19-10-6-5-9-18(19)22(25)26)16-12-11-15-7-3-4-8-17(15)21(16)27-2/h3-13H,1-2H3,(H,23,24)(H,25,26)/b14-13-.
What are the key properties of 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid?
2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 22724667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).