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

C27H23NO5 — CID 3764153

IUPAC16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1
InChIInChI=1S/C27H23NO5/c1-2-33-27(32)15-11-13-16(14-12-15)28-25(29)23-21-17-7-3-5-9-19(17)22(24(23)26(30)31)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyGEDCRFYVPMGHKK-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.41
Rot. Bonds5

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

16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 3764153) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 16-[(4-ethoxycarbonylphenyl)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-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID3764153
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1
InChIInChI=1S/C27H23NO5/c1-2-33-27(32)15-11-13-16(14-12-15)28-25(29)23-21-17-7-3-5-9-19(17)22(24(23)26(30)31)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyGEDCRFYVPMGHKK-UHFFFAOYSA-N
XLogP4.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-[(4-ethoxycarbonylphenyl)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

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
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
(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
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 1147518
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
(1S,2S,3R,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 18390126
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
3-[(4-propoxycarbonylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3811533
ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate
CID 98092584

Frequently Asked Questions

What is the IUPAC name of 16-[(4-ethoxycarbonylphenyl)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-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 3764153) is 16-[(4-ethoxycarbonylphenyl)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-ethoxycarbonylphenyl)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-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is CCOC(=O)c1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1.
What is the InChIKey of 16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is GEDCRFYVPMGHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-2-33-27(32)15-11-13-16(14-12-15)28-25(29)23-21-17-7-3-5-9-19(17)22(24(23)26(30)31)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-[(4-ethoxycarbonylphenyl)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 441.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(4-ethoxycarbonylphenyl)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 3764153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).