4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate

C21H21O3- — CID 18632315

IUPAC4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
SMILESC/C(=C\c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCO2
InChIInChI=1S/C21H22O3/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-19-18(13-17)21(2,3)10-11-24-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/p-1/b14-12+
InChIKeyDFQLRIXABZAEHT-WYMLVPIESA-M
MW321.40 g/mol
LogP3.67
Rot. Bonds3

About 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate

4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate (PubChem CID 18632315) has the molecular formula C21H21O3- and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Name4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
PubChem CID18632315
Molecular FormulaC21H21O3-
Molecular Weight321.40 g/mol
Exact Mass321.15
IUPAC Name4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
SMILESC/C(=C\c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCO2
InChIInChI=1S/C21H22O3/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-19-18(13-17)21(2,3)10-11-24-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/p-1/b14-12+
InChIKeyDFQLRIXABZAEHT-WYMLVPIESA-M
XLogP3.67
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 70476862
4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
CID 6439761
4-[(Z)-2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 22026423
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol
CID 54087498
methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
CID 15516639
6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 6435463
1-(4,4-difluoro-2,3-dihydrochromen-6-yl)ethanone
CID 83853581
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
CID 14371698
methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
CID 139716590
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
The IUPAC name of 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate (CID 18632315) is 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate is C/C(=C\c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCO2.
What is the InChIKey of 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
The InChIKey is DFQLRIXABZAEHT-WYMLVPIESA-M. The full InChI is InChI=1S/C21H22O3/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-19-18(13-17)21(2,3)10-11-24-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/p-1/b14-12+.
What are the key properties of 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate has a molecular weight of 321.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 18632315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).