(4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate

C23H21NO5 — CID 90946426

IUPAC(4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(-n3c(O)c4c(c3O)C3CCC4C3)cc2)cc1
InChIInChI=1S/C23H21NO5/c1-28-17-8-10-18(11-9-17)29-23(27)13-4-6-16(7-5-13)24-21(25)19-14-2-3-15(12-14)20(19)22(24)26/h4-11,14-15,25-26H,2-3,12H2,1H3
InChIKeyYWXHBOQABDWYGW-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.48
Rot. Bonds4

About (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate

(4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (PubChem CID 90946426) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
PubChem CID90946426
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(-n3c(O)c4c(c3O)C3CCC4C3)cc2)cc1
InChIInChI=1S/C23H21NO5/c1-28-17-8-10-18(11-9-17)29-23(27)13-4-6-16(7-5-13)24-21(25)19-14-2-3-15(12-14)20(19)22(24)26/h4-11,14-15,25-26H,2-3,12H2,1H3
InChIKeyYWXHBOQABDWYGW-UHFFFAOYSA-N
XLogP4.48
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Phenacyl 3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 178410926
methyl 4-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzoate
CID 90689948
[4-[4-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]oxyphenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
CID 90737482
[4-[[3-(6-Methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
CID 90775409
Methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
CID 90797762
Ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate
CID 90912064
Ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylbenzoate
CID 90920219
Ethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
CID 90990617
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid
CID 90991416
Ethyl 4-(10,12-dihydroxy-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-trien-11-yl)benzoate
CID 91080865
Methyl 4-(1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl)-2-methoxybenzoate
CID 91123964
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid
CID 91190704

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The IUPAC name of (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (CID 90946426) is (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate is COc1ccc(OC(=O)c2ccc(-n3c(O)c4c(c3O)C3CCC4C3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The InChIKey is YWXHBOQABDWYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-28-17-8-10-18(11-9-17)29-23(27)13-4-6-16(7-5-13)24-21(25)19-14-2-3-15(12-14)20(19)22(24)26/h4-11,14-15,25-26H,2-3,12H2,1H3.
What are the key properties of (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
(4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate has a molecular weight of 391.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate is sourced from PubChem (CID 90946426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).