3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid

C23H26O4 — CID 70477211

IUPAC3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C=C(\C)c1cc2c(cc1C)OCCC2(C)C
InChIInChI=1S/C23H26O4/c1-14(10-16-6-7-17(22(24)25)12-20(16)26-5)18-13-19-21(11-15(18)2)27-9-8-23(19,3)4/h6-7,10-13H,8-9H2,1-5H3,(H,24,25)/b14-10+
InChIKeyCMPWFFPHPZKASD-GXDHUFHOSA-N
MW366.46 g/mol
LogP5.32
Rot. Bonds4

About 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid

3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid (PubChem CID 70477211) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid
PubChem CID70477211
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C=C(\C)c1cc2c(cc1C)OCCC2(C)C
InChIInChI=1S/C23H26O4/c1-14(10-16-6-7-17(22(24)25)12-20(16)26-5)18-13-19-21(11-15(18)2)27-9-8-23(19,3)4/h6-7,10-13H,8-9H2,1-5H3,(H,24,25)/b14-10+
InChIKeyCMPWFFPHPZKASD-GXDHUFHOSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.32
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-(7-ethoxy-4,4-dimethyl-2,3-dihydrochromene-6-carbonyl)benzoic acid
CID 127024144
4-iodo-3-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enoxy]benzoic acid
CID 70186052
3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489922
5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 70476862
4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
CID 18632315
2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid
CID 19002087
5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid
CID 19002108
3-methyl-2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid
CID 19002084
3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid
CID 67780980
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid (CID 70477211) is 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid is COc1cc(C(=O)O)ccc1/C=C(\C)c1cc2c(cc1C)OCCC2(C)C.
What is the InChIKey of 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid?
The InChIKey is CMPWFFPHPZKASD-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H26O4/c1-14(10-16-6-7-17(22(24)25)12-20(16)26-5)18-13-19-21(11-15(18)2)27-9-8-23(19,3)4/h6-7,10-13H,8-9H2,1-5H3,(H,24,25)/b14-10+.
What are the key properties of 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid?
3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid has a molecular weight of 366.46 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 3-methoxy-4-[(E)-2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70477211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).