2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid

C30H37NO8 — CID 87447843

IUPAC2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid
SMILESC=CCOc1cc(OCC=C)c(C(=O)c2ccc(OC)c(OCCN3CCOCC3)c2)c(CC(=O)O)c1CC
InChIInChI=1S/C30H37NO8/c1-5-13-37-25-20-27(38-14-6-2)29(23(19-28(32)33)22(25)7-3)30(34)21-8-9-24(35-4)26(18-21)39-17-12-31-10-15-36-16-11-31/h5-6,8-9,18,20H,1-2,7,10-17,19H2,3-4H3,(H,32,33)
InChIKeyQSCOBFDKBFOLEJ-UHFFFAOYSA-N
MW539.63 g/mol
LogP3.96
Rot. Bonds16

About 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid

2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid (PubChem CID 87447843) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid
PubChem CID87447843
Molecular FormulaC30H37NO8
Molecular Weight539.63 g/mol
Exact Mass539.25
IUPAC Name2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid
SMILESC=CCOc1cc(OCC=C)c(C(=O)c2ccc(OC)c(OCCN3CCOCC3)c2)c(CC(=O)O)c1CC
InChIInChI=1S/C30H37NO8/c1-5-13-37-25-20-27(38-14-6-2)29(23(19-28(32)33)22(25)7-3)30(34)21-8-9-24(35-4)26(18-21)39-17-12-31-10-15-36-16-11-31/h5-6,8-9,18,20H,1-2,7,10-17,19H2,3-4H3,(H,32,33)
InChIKeyQSCOBFDKBFOLEJ-UHFFFAOYSA-N
XLogP3.96
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid with MolForge

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Related Compounds

2-[2-ethyl-6-(4-methoxybenzoyl)-3,5-bis(prop-2-enoxy)phenyl]-N-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 23116514
2-[2-ethyl-6-[3-methoxy-4-(2-methoxyethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 23116290
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
N-ethyl-3-methoxy-4-(2-morpholin-4-ylethoxy)benzamide
CID 166767320
4-methoxy-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
CID 19363436
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 22687397
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
4-butoxy-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51159452
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250571
1-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 82064195

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid (CID 87447843) is 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid is C=CCOc1cc(OCC=C)c(C(=O)c2ccc(OC)c(OCCN3CCOCC3)c2)c(CC(=O)O)c1CC.
What is the InChIKey of 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid?
The InChIKey is QSCOBFDKBFOLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO8/c1-5-13-37-25-20-27(38-14-6-2)29(23(19-28(32)33)22(25)7-3)30(34)21-8-9-24(35-4)26(18-21)39-17-12-31-10-15-36-16-11-31/h5-6,8-9,18,20H,1-2,7,10-17,19H2,3-4H3,(H,32,33).
What are the key properties of 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid?
2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid has a molecular weight of 539.63 g/mol, XLogP of 3.96, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-[4-methoxy-3-(2-morpholin-4-ylethoxy)benzoyl]-3,5-bis(prop-2-enoxy)phenyl]acetic acid is sourced from PubChem (CID 87447843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).