[3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate

C28H27NO7 — CID 123296146

IUPAC[3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCCc3cc(C(O)OCc4ccccc4)ccc32)c(OC(C)=O)c1
InChIInChI=1S/C28H27NO7/c1-18(30)35-23-11-12-24(26(16-23)36-19(2)31)27(32)29-14-6-9-21-15-22(10-13-25(21)29)28(33)34-17-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,28,33H,6,9,14,17H2,1-2H3
InChIKeyKCNLCPMDQFSXQJ-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.34
Rot. Bonds7

About [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate

[3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate (PubChem CID 123296146) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate
PubChem CID123296146
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name[3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCCc3cc(C(O)OCc4ccccc4)ccc32)c(OC(C)=O)c1
InChIInChI=1S/C28H27NO7/c1-18(30)35-23-11-12-24(26(16-23)36-19(2)31)27(32)29-14-6-9-21-15-22(10-13-25(21)29)28(33)34-17-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,28,33H,6,9,14,17H2,1-2H3
InChIKeyKCNLCPMDQFSXQJ-UHFFFAOYSA-N
XLogP4.34
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate (CID 123296146) is [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCCc3cc(C(O)OCc4ccccc4)ccc32)c(OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate?
The InChIKey is KCNLCPMDQFSXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7/c1-18(30)35-23-11-12-24(26(16-23)36-19(2)31)27(32)29-14-6-9-21-15-22(10-13-25(21)29)28(33)34-17-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-16,28,33H,6,9,14,17H2,1-2H3.
What are the key properties of [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate?
[3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate has a molecular weight of 489.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[6-[hydroxy(phenylmethoxy)methyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 123296146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).