(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid

C20H20Cl2O5 — CID 69304191

IUPAC(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1COc1cc(Cl)c(OC(C)C)c(Cl)c1
InChIInChI=1S/C20H20Cl2O5/c1-12(2)27-19-17(21)8-14(9-18(19)22)26-10-13-6-4-5-7-15(13)16(11-25-3)20(23)24/h4-9,11-12H,10H2,1-3H3,(H,23,24)/b16-11+
InChIKeyFYCMKWVKXULXIG-LFIBNONCSA-N
MW411.28 g/mol
LogP5.43
Rot. Bonds8

About (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 69304191) has the molecular formula C20H20Cl2O5 and a molecular weight of 411.28 g/mol. Its IUPAC name is (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID69304191
Molecular FormulaC20H20Cl2O5
Molecular Weight411.28 g/mol
Exact Mass410.07
IUPAC Name(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1COc1cc(Cl)c(OC(C)C)c(Cl)c1
InChIInChI=1S/C20H20Cl2O5/c1-12(2)27-19-17(21)8-14(9-18(19)22)26-10-13-6-4-5-7-15(13)16(11-25-3)20(23)24/h4-9,11-12H,10H2,1-3H3,(H,23,24)/b16-11+
InChIKeyFYCMKWVKXULXIG-LFIBNONCSA-N
XLogP5.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid with MolForge

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Related Compounds

(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
2-[2-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69303373
(E)-2-[2-[(3,5-dichloro-4-cyclohexyloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69303388
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 87774170
methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 140509036
methyl (E)-2-[2-[[3,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 87773723
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949265
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid (CID 69304191) is (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1COc1cc(Cl)c(OC(C)C)c(Cl)c1.
What is the InChIKey of (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is FYCMKWVKXULXIG-LFIBNONCSA-N. The full InChI is InChI=1S/C20H20Cl2O5/c1-12(2)27-19-17(21)8-14(9-18(19)22)26-10-13-6-4-5-7-15(13)16(11-25-3)20(23)24/h4-9,11-12H,10H2,1-3H3,(H,23,24)/b16-11+.
What are the key properties of (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 411.28 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 69304191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).