3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid

C20H18O5 — CID 3068102

IUPAC3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)c2ccc(OC)c(C=CC(=O)O)c2)cc1
InChIInChI=1S/C20H18O5/c1-24-17-8-3-14(4-9-17)5-10-18(21)15-6-11-19(25-2)16(13-15)7-12-20(22)23/h3-13H,1-2H3,(H,22,23)
InChIKeyOZBIIIVHSVDSCV-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.70
Rot. Bonds7

About 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid

3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid (PubChem CID 3068102) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
PubChem CID3068102
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)c2ccc(OC)c(C=CC(=O)O)c2)cc1
InChIInChI=1S/C20H18O5/c1-24-17-8-3-14(4-9-17)5-10-18(21)15-6-11-19(25-2)16(13-15)7-12-20(22)23/h3-13H,1-2H3,(H,22,23)
InChIKeyOZBIIIVHSVDSCV-UHFFFAOYSA-N
XLogP3.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid (CID 3068102) is 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)c2ccc(OC)c(C=CC(=O)O)c2)cc1.
What is the InChIKey of 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The InChIKey is OZBIIIVHSVDSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-24-17-8-3-14(4-9-17)5-10-18(21)15-6-11-19(25-2)16(13-15)7-12-20(22)23/h3-13H,1-2H3,(H,22,23).
What are the key properties of 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 3068102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).