4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid

C27H26O4 — CID 174982065

IUPAC4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid
SMILESCOc1cccc(C=C2CCc3cccc(CCc4ccc(C(=O)O)cc4)c32)c1OC
InChIInChI=1S/C27H26O4/c1-30-24-8-4-7-23(26(24)31-2)17-22-16-15-20-6-3-5-19(25(20)22)12-9-18-10-13-21(14-11-18)27(28)29/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H,28,29)
InChIKeyQMCMSIRTWAQWTN-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.67
Rot. Bonds7

About 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid

4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid (PubChem CID 174982065) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid
PubChem CID174982065
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid
SMILESCOc1cccc(C=C2CCc3cccc(CCc4ccc(C(=O)O)cc4)c32)c1OC
InChIInChI=1S/C27H26O4/c1-30-24-8-4-7-23(26(24)31-2)17-22-16-15-20-6-3-5-19(25(20)22)12-9-18-10-13-21(14-11-18)27(28)29/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H,28,29)
InChIKeyQMCMSIRTWAQWTN-UHFFFAOYSA-N
XLogP5.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid;4-[2-[3-[(2,3-dimethoxyphenyl)methyl]-1H-inden-4-yl]ethyl]benzoic acid
CID 174982064
(Z)-3-(2,3-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 83951414
4-[2-[(2,3-dimethoxybenzoyl)amino]ethyl]benzoic acid
CID 45347542
8-methoxy-1-methyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 115057450
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 3750438
4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192799
4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid
CID 120509415
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2342691
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid
CID 149207011
4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
CID 22400838
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid (CID 174982065) is 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid is COc1cccc(C=C2CCc3cccc(CCc4ccc(C(=O)O)cc4)c32)c1OC.
What is the InChIKey of 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
The InChIKey is QMCMSIRTWAQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4/c1-30-24-8-4-7-23(26(24)31-2)17-22-16-15-20-6-3-5-19(25(20)22)12-9-18-10-13-21(14-11-18)27(28)29/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid has a molecular weight of 414.50 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2,3-dimethoxyphenyl)methylidene]-1,2-dihydroinden-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 174982065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).