(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid

C20H22O5 — CID 150400512

IUPAC(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1COc1cccc(OC(C)C)c1
InChIInChI=1S/C20H22O5/c1-14(2)25-17-9-6-8-16(11-17)24-12-15-7-4-5-10-18(15)19(13-23-3)20(21)22/h4-11,13-14H,12H2,1-3H3,(H,21,22)/b19-13+
InChIKeyHDRHCCVHMDVUSU-CPNJWEJPSA-N
MW342.39 g/mol
LogP4.12
Rot. Bonds8

About (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid

(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 150400512) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID150400512
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1COc1cccc(OC(C)C)c1
InChIInChI=1S/C20H22O5/c1-14(2)25-17-9-6-8-16(11-17)24-12-15-7-4-5-10-18(15)19(13-23-3)20(21)22/h4-11,13-14H,12H2,1-3H3,(H,21,22)/b19-13+
InChIKeyHDRHCCVHMDVUSU-CPNJWEJPSA-N
XLogP4.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.12
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'}

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Related Compounds

(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598
(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 70271488
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123928210
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid (CID 150400512) is (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1COc1cccc(OC(C)C)c1.
What is the InChIKey of (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is HDRHCCVHMDVUSU-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H22O5/c1-14(2)25-17-9-6-8-16(11-17)24-12-15-7-4-5-10-18(15)19(13-23-3)20(21)22/h4-11,13-14H,12H2,1-3H3,(H,21,22)/b19-13+.
What are the key properties of (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid?
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 150400512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).