2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

C26H24Cl2O6 — CID 69303441

IUPAC2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C26H24Cl2O6/c1-16(31-2)24(26(29)30)21-7-5-4-6-18(21)15-33-20-12-22(27)25(23(28)13-20)34-14-17-8-10-19(32-3)11-9-17/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeyDOOCHTGSDSUHSS-UHFFFAOYSA-N
MW503.38 g/mol
LogP6.62
Rot. Bonds10

About 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 69303441) has the molecular formula C26H24Cl2O6 and a molecular weight of 503.38 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
PubChem CID69303441
Molecular FormulaC26H24Cl2O6
Molecular Weight503.38 g/mol
Exact Mass502.09
IUPAC Name2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C26H24Cl2O6/c1-16(31-2)24(26(29)30)21-7-5-4-6-18(21)15-33-20-12-22(27)25(23(28)13-20)34-14-17-8-10-19(32-3)11-9-17/h4-13H,14-15H2,1-3H3,(H,29,30)
InChIKeyDOOCHTGSDSUHSS-UHFFFAOYSA-N
XLogP6.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3,5-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157158
2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69304211
2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 173157164
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
CID 140694349
CID 140694349
(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69303373
2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 91040427
2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 91521728
N-[(3-chloro-2-methoxy-5-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 86010105

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (CID 69303441) is 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCc2ccc(OC)cc2)c(Cl)c1.
What is the InChIKey of 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is DOOCHTGSDSUHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2O6/c1-16(31-2)24(26(29)30)21-7-5-4-6-18(21)15-33-20-12-22(27)25(23(28)13-20)34-14-17-8-10-19(32-3)11-9-17/h4-13H,14-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 503.38 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 69303441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).