benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate

C31H28O5 — CID 138973937

IUPACbenzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate
SMILESCOc1ccccc1/C=C/Cc1ccc(-c2ccccc2OC)c(C(=O)OCc2ccccc2)c1O
InChIInChI=1S/C31H28O5/c1-34-27-17-8-6-13-23(27)14-10-15-24-19-20-26(25-16-7-9-18-28(25)35-2)29(30(24)32)31(33)36-21-22-11-4-3-5-12-22/h3-14,16-20,32H,15,21H2,1-2H3/b14-10+
InChIKeyKIJKZGBAZFZBHD-GXDHUFHOSA-N
MW480.56 g/mol
LogP6.69
Rot. Bonds9

About benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate

benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate (PubChem CID 138973937) has the molecular formula C31H28O5 and a molecular weight of 480.56 g/mol. Its IUPAC name is benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate
PubChem CID138973937
Molecular FormulaC31H28O5
Molecular Weight480.56 g/mol
Exact Mass480.19
IUPAC Namebenzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate
SMILESCOc1ccccc1/C=C/Cc1ccc(-c2ccccc2OC)c(C(=O)OCc2ccccc2)c1O
InChIInChI=1S/C31H28O5/c1-34-27-17-8-6-13-23(27)14-10-15-24-19-20-26(25-16-7-9-18-28(25)35-2)29(30(24)32)31(33)36-21-22-11-4-3-5-12-22/h3-14,16-20,32H,15,21H2,1-2H3/b14-10+
InChIKeyKIJKZGBAZFZBHD-GXDHUFHOSA-N
XLogP6.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
4-(2-methoxyphenyl)but-3-enamide
CID 170797506
1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 140987321
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 11792510
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
2-hydroxy-4-methoxy-6-methyl-3-phenylmethoxycarbonylbenzoic acid
CID 10860036
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
(E)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 15330930
(Z)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 11789784
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate?
The IUPAC name of benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate (CID 138973937) is benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate.
What is the SMILES notation for benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate?
The canonical SMILES for benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate is COc1ccccc1/C=C/Cc1ccc(-c2ccccc2OC)c(C(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate?
The InChIKey is KIJKZGBAZFZBHD-GXDHUFHOSA-N. The full InChI is InChI=1S/C31H28O5/c1-34-27-17-8-6-13-23(27)14-10-15-24-19-20-26(25-16-7-9-18-28(25)35-2)29(30(24)32)31(33)36-21-22-11-4-3-5-12-22/h3-14,16-20,32H,15,21H2,1-2H3/b14-10+.
What are the key properties of benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate?
benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate has a molecular weight of 480.56 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate is sourced from PubChem (CID 138973937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).