6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one

C29H21NO3 — CID 10502804

IUPAC6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
SMILESCN(c1ccccc1)c1c2c(oc(=O)c1-c1ccccc1)-c1ccc3ccccc3c1OC2
InChIInChI=1S/C29H21NO3/c1-30(21-13-6-3-7-14-21)26-24-18-32-27-22-15-9-8-10-19(22)16-17-23(27)28(24)33-29(31)25(26)20-11-4-2-5-12-20/h2-17H,18H2,1H3
InChIKeyWGUVEYLYTSRJER-UHFFFAOYSA-N
MW431.49 g/mol
LogP6.79
Rot. Bonds3

About 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one

6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one (PubChem CID 10502804) has the molecular formula C29H21NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one.

Molecular Properties

Compound Name6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
PubChem CID10502804
Molecular FormulaC29H21NO3
Molecular Weight431.49 g/mol
Exact Mass431.15
IUPAC Name6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one
SMILESCN(c1ccccc1)c1c2c(oc(=O)c1-c1ccccc1)-c1ccc3ccccc3c1OC2
InChIInChI=1S/C29H21NO3/c1-30(21-13-6-3-7-14-21)26-24-18-32-27-22-15-9-8-10-19(22)16-17-23(27)28(24)33-29(31)25(26)20-11-4-2-5-12-20/h2-17H,18H2,1H3
InChIKeyWGUVEYLYTSRJER-UHFFFAOYSA-N
XLogP6.79
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
The IUPAC name of 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one (CID 10502804) is 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one.
What is the SMILES notation for 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
The canonical SMILES for 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one is CN(c1ccccc1)c1c2c(oc(=O)c1-c1ccccc1)-c1ccc3ccccc3c1OC2.
What is the InChIKey of 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
The InChIKey is WGUVEYLYTSRJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO3/c1-30(21-13-6-3-7-14-21)26-24-18-32-27-22-15-9-8-10-19(22)16-17-23(27)28(24)33-29(31)25(26)20-11-4-2-5-12-20/h2-17H,18H2,1H3.
What are the key properties of 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one?
6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one has a molecular weight of 431.49 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-methylanilino)-5-phenyl-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15,17-heptaen-4-one is sourced from PubChem (CID 10502804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).