2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde

C34H34O6 — CID 173269771

IUPAC2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
SMILESCCOC(=Cc1ccc(OCc2ccccc2)c(C)c1)C(=O)O.Cc1cc(C=O)ccc1OCc1ccccc1
InChIInChI=1S/C19H20O4.C15H14O2/c1-3-22-18(19(20)21)12-16-9-10-17(14(2)11-16)23-13-15-7-5-4-6-8-15;1-12-9-14(10-16)7-8-15(12)17-11-13-5-3-2-4-6-13/h4-12H,3,13H2,1-2H3,(H,20,21);2-10H,11H2,1H3
InChIKeyCPJZACAFUKYALM-UHFFFAOYSA-N
MW538.64 g/mol
LogP7.42
Rot. Bonds11

About 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde

2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde (PubChem CID 173269771) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
PubChem CID173269771
Molecular FormulaC34H34O6
Molecular Weight538.64 g/mol
Exact Mass538.24
IUPAC Name2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
SMILESCCOC(=Cc1ccc(OCc2ccccc2)c(C)c1)C(=O)O.Cc1cc(C=O)ccc1OCc1ccccc1
InChIInChI=1S/C19H20O4.C15H14O2/c1-3-22-18(19(20)21)12-16-9-10-17(14(2)11-16)23-13-15-7-5-4-6-8-15;1-12-9-14(10-16)7-8-15(12)17-11-13-5-3-2-4-6-13/h4-12H,3,13H2,1-2H3,(H,20,21);2-10H,11H2,1H3
InChIKeyCPJZACAFUKYALM-UHFFFAOYSA-N
XLogP7.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
4-[(1E)-3-ethoxybuta-1,3-dienyl]-2-methyl-1-phenylmethoxybenzene
CID 89319080
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 11111439
2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde?
The IUPAC name of 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde (CID 173269771) is 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde is CCOC(=Cc1ccc(OCc2ccccc2)c(C)c1)C(=O)O.Cc1cc(C=O)ccc1OCc1ccccc1.
What is the InChIKey of 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde?
The InChIKey is CPJZACAFUKYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4.C15H14O2/c1-3-22-18(19(20)21)12-16-9-10-17(14(2)11-16)23-13-15-7-5-4-6-8-15;1-12-9-14(10-16)7-8-15(12)17-11-13-5-3-2-4-6-13/h4-12H,3,13H2,1-2H3,(H,20,21);2-10H,11H2,1H3.
What are the key properties of 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde?
2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde has a molecular weight of 538.64 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 173269771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).