4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid

C29H32O4 — CID 123189386

IUPAC4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid
SMILESCOc1cc(CC2(C)CCc3c(C)ccc(CCc4ccc(C(=O)O)cc4)c32)cc(OC)c1
InChIInChI=1S/C29H32O4/c1-19-5-9-22(10-6-20-7-11-23(12-8-20)28(30)31)27-26(19)13-14-29(27,2)18-21-15-24(32-3)17-25(16-21)33-4/h5,7-9,11-12,15-17H,6,10,13-14,18H2,1-4H3,(H,30,31)
InChIKeyVMTWVPOQEGDHCL-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.94
Rot. Bonds8

About 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid

4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid (PubChem CID 123189386) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid
PubChem CID123189386
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid
SMILESCOc1cc(CC2(C)CCc3c(C)ccc(CCc4ccc(C(=O)O)cc4)c32)cc(OC)c1
InChIInChI=1S/C29H32O4/c1-19-5-9-22(10-6-20-7-11-23(12-8-20)28(30)31)27-26(19)13-14-29(27,2)18-21-15-24(32-3)17-25(16-21)33-4/h5,7-9,11-12,15-17H,6,10,13-14,18H2,1-4H3,(H,30,31)
InChIKeyVMTWVPOQEGDHCL-UHFFFAOYSA-N
XLogP5.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715350
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 70007361
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
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-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
4-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 57435133
4-[2-[3,5-dichloro-2-[2-(3,5-dimethoxyphenyl)ethyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58215947

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid (CID 123189386) is 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid is COc1cc(CC2(C)CCc3c(C)ccc(CCc4ccc(C(=O)O)cc4)c32)cc(OC)c1.
What is the InChIKey of 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
The InChIKey is VMTWVPOQEGDHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-19-5-9-22(10-6-20-7-11-23(12-8-20)28(30)31)27-26(19)13-14-29(27,2)18-21-15-24(32-3)17-25(16-21)33-4/h5,7-9,11-12,15-17H,6,10,13-14,18H2,1-4H3,(H,30,31).
What are the key properties of 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid?
4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid has a molecular weight of 444.57 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(3,5-dimethoxyphenyl)methyl]-3,7-dimethyl-1,2-dihydroinden-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 123189386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).