2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide

C26H22N2O2 — CID 175320795

IUPAC2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide
SMILESNC(=O)N1c2ccccc2OC1C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C26H22N2O2/c27-26(29)28-23-10-3-4-11-24(23)30-25(28)22-9-5-8-18-20-13-12-16-6-1-2-7-17(16)19(20)14-15-21(18)22/h1-4,6-7,10-15,22,25H,5,8-9H2,(H2,27,29)
InChIKeyJZCABPWUHRAHAI-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.72
Rot. Bonds1

About 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide

2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide (PubChem CID 175320795) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide
PubChem CID175320795
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide
SMILESNC(=O)N1c2ccccc2OC1C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C26H22N2O2/c27-26(29)28-23-10-3-4-11-24(23)30-25(28)22-9-5-8-18-20-13-12-16-6-1-2-7-17(16)19(20)14-15-21(18)22/h1-4,6-7,10-15,22,25H,5,8-9H2,(H2,27,29)
InChIKeyJZCABPWUHRAHAI-UHFFFAOYSA-N
XLogP5.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
CID 174825712
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
9-(1,2,3,4-tetrahydrochrysen-1-yl)xanthene-9-carbaldehyde
CID 174280373
benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174434035
tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
CID 174377147
4-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-amine
CID 174447083
1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene
CID 174864031
bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol
CID 174916141
2-(1,2,3,4-tetrahydrochrysen-1-yl)furan
CID 174587497

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide (CID 175320795) is 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide is NC(=O)N1c2ccccc2OC1C1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide?
The InChIKey is JZCABPWUHRAHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c27-26(29)28-23-10-3-4-11-24(23)30-25(28)22-9-5-8-18-20-13-12-16-6-1-2-7-17(16)19(20)14-15-21(18)22/h1-4,6-7,10-15,22,25H,5,8-9H2,(H2,27,29).
What are the key properties of 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide?
2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 5.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydrochrysen-1-yl)-2H-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 175320795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).