2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one

C27H21NO — CID 174377397

IUPAC2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one
SMILESO=c1cc(C2CCCc3ccc4c(ccc5ccccc54)c32)[nH]c2ccccc12
InChIInChI=1S/C27H21NO/c29-26-16-25(28-24-11-4-3-9-22(24)26)23-10-5-7-18-13-14-20-19-8-2-1-6-17(19)12-15-21(20)27(18)23/h1-4,6,8-9,11-16,23H,5,7,10H2,(H,28,29)
InChIKeyNBHZTDQWVDDKNG-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.30
Rot. Bonds1

About 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one

2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one (PubChem CID 174377397) has the molecular formula C27H21NO and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one
PubChem CID174377397
Molecular FormulaC27H21NO
Molecular Weight375.47 g/mol
Exact Mass375.16
IUPAC Name2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one
SMILESO=c1cc(C2CCCc3ccc4c(ccc5ccccc54)c32)[nH]c2ccccc12
InChIInChI=1S/C27H21NO/c29-26-16-25(28-24-11-4-3-9-22(24)26)23-10-5-7-18-13-14-20-19-8-2-1-6-17(19)12-15-21(20)27(18)23/h1-4,6,8-9,11-16,23H,5,7,10H2,(H,28,29)
InChIKeyNBHZTDQWVDDKNG-UHFFFAOYSA-N
XLogP6.30
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one?
The IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one (CID 174377397) is 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one.
What is the SMILES notation for 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one?
The canonical SMILES for 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one is O=c1cc(C2CCCc3ccc4c(ccc5ccccc54)c32)[nH]c2ccccc12.
What is the InChIKey of 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one?
The InChIKey is NBHZTDQWVDDKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO/c29-26-16-25(28-24-11-4-3-9-22(24)26)23-10-5-7-18-13-14-20-19-8-2-1-6-17(19)12-15-21(20)27(18)23/h1-4,6,8-9,11-16,23H,5,7,10H2,(H,28,29).
What are the key properties of 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one?
2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one has a molecular weight of 375.47 g/mol, XLogP of 6.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one is sourced from PubChem (CID 174377397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).