2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid

C22H16O3 — CID 141303776

IUPAC2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid
SMILESCOc1ccc(C=C(C#Cc2cccc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C22H16O3/c1-25-20-13-9-16(10-14-20)15-19(22(23)24)12-11-18-7-4-6-17-5-2-3-8-21(17)18/h2-10,13-15H,1H3,(H,23,24)
InChIKeyLADMBYBEGXEUNS-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.37
Rot. Bonds3

About 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid

2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid (PubChem CID 141303776) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid
PubChem CID141303776
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid
SMILESCOc1ccc(C=C(C#Cc2cccc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C22H16O3/c1-25-20-13-9-16(10-14-20)15-19(22(23)24)12-11-18-7-4-6-17-5-2-3-8-21(17)18/h2-10,13-15H,1H3,(H,23,24)
InChIKeyLADMBYBEGXEUNS-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-benzylidene-5-naphthalen-1-ylpent-4-yn-2-one
CID 139250713
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
CID 131997735
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
methyl (Z)-3-(4-methoxyphenyl)-2-(naphthalene-1-carbonylamino)prop-2-enoate
CID 2178690
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
N-[(E)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1218137
N-[(Z)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2189607
4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 5221453
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid (CID 141303776) is 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid is COc1ccc(C=C(C#Cc2cccc3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid?
The InChIKey is LADMBYBEGXEUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c1-25-20-13-9-16(10-14-20)15-19(22(23)24)12-11-18-7-4-6-17-5-2-3-8-21(17)18/h2-10,13-15H,1H3,(H,23,24).
What are the key properties of 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid?
2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid has a molecular weight of 328.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]-4-naphthalen-1-ylbut-3-ynoic acid is sourced from PubChem (CID 141303776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).