5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid

C28H26O7S — CID 127038043

IUPAC5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)cc2-c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C28H26O7S/c1-31-21-11-10-18(12-22(21)35-16-17-8-6-5-7-9-17)27-20(15-25(36-27)28(29)30)19-13-23(32-2)26(34-4)24(14-19)33-3/h5-15H,16H2,1-4H3,(H,29,30)
InChIKeyWYROVLVFJWUSBT-UHFFFAOYSA-N
MW506.58 g/mol
LogP6.39
Rot. Bonds10

About 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid

5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 127038043) has the molecular formula C28H26O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid
PubChem CID127038043
Molecular FormulaC28H26O7S
Molecular Weight506.58 g/mol
Exact Mass506.14
IUPAC Name5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)cc2-c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C28H26O7S/c1-31-21-11-10-18(12-22(21)35-16-17-8-6-5-7-9-17)27-20(15-25(36-27)28(29)30)19-13-23(32-2)26(34-4)24(14-19)33-3/h5-15H,16H2,1-4H3,(H,29,30)
InChIKeyWYROVLVFJWUSBT-UHFFFAOYSA-N
XLogP6.39
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
CID 141435693
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
N-[3-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]acetamide
CID 46227183
2,3-dimethoxy-5-(2-phenylmethoxyphenyl)phenol
CID 135026155
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3,4,5-trimethoxy-N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 42991313
3,4,5-trimethoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4938028
2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(4-phenylmethoxyphenyl)thiophene
CID 139067170
ethyl 5-(3-acetamido-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylate
CID 141187800
[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 101165003
[3-(4-methoxy-3-phenylmethoxyphenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11442314

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid (CID 127038043) is 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid is COc1ccc(-c2sc(C(=O)O)cc2-c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1.
What is the InChIKey of 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is WYROVLVFJWUSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O7S/c1-31-21-11-10-18(12-22(21)35-16-17-8-6-5-7-9-17)27-20(15-25(36-27)28(29)30)19-13-23(32-2)26(34-4)24(14-19)33-3/h5-15H,16H2,1-4H3,(H,29,30).
What are the key properties of 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid?
5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 127038043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).