2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid

C42H46O8 — CID 102444036

IUPAC2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid
SMILESCCC(OCc1ccc(OC)cc1)(C(=O)O)C(/C=C/c1ccccc1)C(/C=C/c1ccccc1)C(CC)(OCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C42H46O8/c1-5-41(39(43)44,49-29-33-17-23-35(47-3)24-18-33)37(27-21-31-13-9-7-10-14-31)38(28-22-32-15-11-8-12-16-32)42(6-2,40(45)46)50-30-34-19-25-36(48-4)26-20-34/h7-28,37-38H,5-6,29-30H2,1-4H3,(H,43,44)(H,45,46)/b27-21+,28-22+
InChIKeyCXVADGLWLWTYQG-GPAWKIAZSA-N
MW678.82 g/mol
LogP8.56
Rot. Bonds19

About 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid

2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid (PubChem CID 102444036) has the molecular formula C42H46O8 and a molecular weight of 678.82 g/mol. Its IUPAC name is 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid.

Molecular Properties

Compound Name2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid
PubChem CID102444036
Molecular FormulaC42H46O8
Molecular Weight678.82 g/mol
Exact Mass678.32
IUPAC Name2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid
SMILESCCC(OCc1ccc(OC)cc1)(C(=O)O)C(/C=C/c1ccccc1)C(/C=C/c1ccccc1)C(CC)(OCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C42H46O8/c1-5-41(39(43)44,49-29-33-17-23-35(47-3)24-18-33)37(27-21-31-13-9-7-10-14-31)38(28-22-32-15-11-8-12-16-32)42(6-2,40(45)46)50-30-34-19-25-36(48-4)26-20-34/h7-28,37-38H,5-6,29-30H2,1-4H3,(H,43,44)(H,45,46)/b27-21+,28-22+
InChIKeyCXVADGLWLWTYQG-GPAWKIAZSA-N
XLogP8.56
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid with MolForge

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Related Compounds

(E)-2-ethyl-2-[(4-methoxyphenyl)methoxy]-3-methyl-5-phenylpent-4-enoic acid
CID 102444037
(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one
CID 101436080
(4-methoxyphenyl)methyl N-(2-phenylethenyl)carbamate
CID 4271861
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
(E)-1-[4-[(4-methoxyphenyl)methoxy]phenyl]hex-1-en-3-ol
CID 11324417
1-[(4-methoxyphenyl)methyl]-3-[(E)-2-phenylethenyl]urea
CID 108903141
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
(E)-N-[(4-methoxyphenyl)methoxy]-3-[1-[(E)-1-phenylhex-1-en-3-yl]triazol-4-yl]prop-2-enamide
CID 53376762

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid?
The IUPAC name of 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid (CID 102444036) is 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid.
What is the SMILES notation for 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid?
The canonical SMILES for 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid is CCC(OCc1ccc(OC)cc1)(C(=O)O)C(/C=C/c1ccccc1)C(/C=C/c1ccccc1)C(CC)(OCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid?
The InChIKey is CXVADGLWLWTYQG-GPAWKIAZSA-N. The full InChI is InChI=1S/C42H46O8/c1-5-41(39(43)44,49-29-33-17-23-35(47-3)24-18-33)37(27-21-31-13-9-7-10-14-31)38(28-22-32-15-11-8-12-16-32)42(6-2,40(45)46)50-30-34-19-25-36(48-4)26-20-34/h7-28,37-38H,5-6,29-30H2,1-4H3,(H,43,44)(H,45,46)/b27-21+,28-22+.
What are the key properties of 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid?
2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid has a molecular weight of 678.82 g/mol, XLogP of 8.56, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid is sourced from PubChem (CID 102444036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).