(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate

C27H31NO4 — CID 68944683

IUPAC(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate
SMILESC=CCC1Oc2ccc(OC(=O)CCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIInChI=1S/C27H31NO4/c1-7-9-19-24-17(11-12-18-23(24)16(3)15-27(4,5)28-18)25-20(31-19)13-14-21(26(25)30-6)32-22(29)10-8-2/h7,11-15,19,28H,1,8-10H2,2-6H3
InChIKeyGSAZACVOUIRKGJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.68
Rot. Bonds6

About (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate

(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate (PubChem CID 68944683) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate.

Molecular Properties

Compound Name(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate
PubChem CID68944683
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate
SMILESC=CCC1Oc2ccc(OC(=O)CCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIInChI=1S/C27H31NO4/c1-7-9-19-24-17(11-12-18-23(24)16(3)15-27(4,5)28-18)25-20(31-19)13-14-21(26(25)30-6)32-22(29)10-8-2/h7,11-15,19,28H,1,8-10H2,2-6H3
InChIKeyGSAZACVOUIRKGJ-UHFFFAOYSA-N
XLogP6.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate?
The IUPAC name of (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate (CID 68944683) is (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate.
What is the SMILES notation for (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate?
The canonical SMILES for (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate is C=CCC1Oc2ccc(OC(=O)CCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3.
What is the InChIKey of (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate?
The InChIKey is GSAZACVOUIRKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-7-9-19-24-17(11-12-18-23(24)16(3)15-27(4,5)28-18)25-20(31-19)13-14-21(26(25)30-6)32-22(29)10-8-2/h7,11-15,19,28H,1,8-10H2,2-6H3.
What are the key properties of (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate?
(10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate has a molecular weight of 433.55 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxy-2,2,4-trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-9-yl) butanoate is sourced from PubChem (CID 68944683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).