16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C26H23NO4 — CID 2838145

IUPAC16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCCOc1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1
InChIInChI=1S/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30)
InChIKeyUTPMGSCJLVZZPD-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.63
Rot. Bonds5

About 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 2838145) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID2838145
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCCOc1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1
InChIInChI=1S/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30)
InChIKeyUTPMGSCJLVZZPD-UHFFFAOYSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1377474
(1S,2R,3S,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98101345
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1S,2R,4R,5S,6R,7R)-7-[(4-ethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124714933
(2S)-1-N,2-N-bis(4-ethoxyphenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 21177970
(1R,4Z,8R)-N-(4-ethoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5424959
(3S,4S,5S)-4-[(4-ethoxyphenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 26370580
N-(4-anilinophenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514453
(15S,16S)-N-phenyl-16-propyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1238678
(2R,5S)-5-[(4-ethoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944299
(15R,16S)-16-ethyl-N-(4-methylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1238493
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885

Frequently Asked Questions

What is the IUPAC name of 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 2838145) is 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is CCOc1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1.
What is the InChIKey of 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is UTPMGSCJLVZZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(4-ethoxyphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 2838145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).