methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate

C22H18ClNO3 — CID 22724804

IUPACmethyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(Cl)c1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C22H18ClNO3/c1-14(16-11-10-15-6-3-4-7-17(15)13-16)12-20(25)24-21-18(22(26)27-2)8-5-9-19(21)23/h3-13H,1-2H3,(H,24,25)/b14-12-
InChIKeyVWGZYZZGUZAOSF-OWBHPGMISA-N
MW379.84 g/mol
LogP5.32
Rot. Bonds4

About methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate

methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate (PubChem CID 22724804) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
PubChem CID22724804
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Namemethyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(Cl)c1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C22H18ClNO3/c1-14(16-11-10-15-6-3-4-7-17(15)13-16)12-20(25)24-21-18(22(26)27-2)8-5-9-19(21)23/h3-13H,1-2H3,(H,24,25)/b14-12-
InChIKeyVWGZYZZGUZAOSF-OWBHPGMISA-N
XLogP5.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
methyl 2-[3-(1-benzothiophen-5-yl)but-2-enoylamino]benzoate
CID 73462090
methyl 2-[[(Z)-3-(1-benzothiophen-5-yl)but-2-enoyl]amino]benzoate
CID 18761651
methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate
CID 11405439
3-naphthalen-2-ylbut-2-enoyl chloride
CID 91215732
5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724700
methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate
CID 70170797
ethane;methyl naphthalene-2-carboxylate
CID 143895262
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
methyl 2-(naphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7166904
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate (CID 22724804) is methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate is COC(=O)c1cccc(Cl)c1NC(=O)/C=C(/C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The InChIKey is VWGZYZZGUZAOSF-OWBHPGMISA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-14(16-11-10-15-6-3-4-7-17(15)13-16)12-20(25)24-21-18(22(26)27-2)8-5-9-19(21)23/h3-13H,1-2H3,(H,24,25)/b14-12-.
What are the key properties of methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate has a molecular weight of 379.84 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate is sourced from PubChem (CID 22724804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).