azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene

C23H23NO3 — CID 174828301

IUPACazane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
SMILESN.O=C(O)c1ccco1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H4O3.H3N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;6-5(7)4-2-1-3-8-4;/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,(H,6,7);1H3
InChIKeyKOAITDKGPBBHAZ-UHFFFAOYSA-N
MW361.44 g/mol
LogP6.01
Rot. Bonds1

About azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene

azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene (PubChem CID 174828301) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Nameazane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
PubChem CID174828301
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nameazane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
SMILESN.O=C(O)c1ccco1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H4O3.H3N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;6-5(7)4-2-1-3-8-4;/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,(H,6,7);1H3
InChIKeyKOAITDKGPBBHAZ-UHFFFAOYSA-N
XLogP6.01
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene?
The IUPAC name of azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene (CID 174828301) is azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene is N.O=C(O)c1ccco1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene?
The InChIKey is KOAITDKGPBBHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H4O3.H3N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;6-5(7)4-2-1-3-8-4;/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,(H,6,7);1H3.
What are the key properties of azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene?
azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene has a molecular weight of 361.44 g/mol, XLogP of 6.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174828301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).