4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid

C24H28O7 — CID 13019340

IUPAC4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
SMILESC=CCc1c(OCCCOc2ccc(C(C)=O)c(O)c2CCC)ccc(C(=O)O)c1O
InChIInChI=1S/C24H28O7/c1-4-7-17-20(11-9-16(15(3)25)22(17)26)30-13-6-14-31-21-12-10-19(24(28)29)23(27)18(21)8-5-2/h5,9-12,26-27H,2,4,6-8,13-14H2,1,3H3,(H,28,29)
InChIKeyDZUCCRTWNBGXDK-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.53
Rot. Bonds12

About 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid (PubChem CID 13019340) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
PubChem CID13019340
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
SMILESC=CCc1c(OCCCOc2ccc(C(C)=O)c(O)c2CCC)ccc(C(=O)O)c1O
InChIInChI=1S/C24H28O7/c1-4-7-17-20(11-9-16(15(3)25)22(17)26)30-13-6-14-31-21-12-10-19(24(28)29)23(27)18(21)8-5-2/h5,9-12,26-27H,2,4,6-8,13-14H2,1,3H3,(H,28,29)
InChIKeyDZUCCRTWNBGXDK-UHFFFAOYSA-N
XLogP4.53
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid?
The IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid (CID 13019340) is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid.
What is the SMILES notation for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid?
The canonical SMILES for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid is C=CCc1c(OCCCOc2ccc(C(C)=O)c(O)c2CCC)ccc(C(=O)O)c1O.
What is the InChIKey of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid?
The InChIKey is DZUCCRTWNBGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-4-7-17-20(11-9-16(15(3)25)22(17)26)30-13-6-14-31-21-12-10-19(24(28)29)23(27)18(21)8-5-2/h5,9-12,26-27H,2,4,6-8,13-14H2,1,3H3,(H,28,29).
What are the key properties of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid?
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid has a molecular weight of 428.48 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid is sourced from PubChem (CID 13019340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).