3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H23NO5 — CID 134118142

IUPAC3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)C2C3C=CC(C3=C(C)C)C2C(=O)O)c1
InChIInChI=1S/C20H23NO5/c1-10(2)16-12-6-7-13(16)18(20(23)24)17(12)19(22)21-14-9-11(25-3)5-8-15(14)26-4/h5-9,12-13,17-18H,1-4H3,(H,21,22)(H,23,24)
InChIKeyKBAJQPSPULOBRD-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.11
Rot. Bonds5

About 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 134118142) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID134118142
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(OC)c(NC(=O)C2C3C=CC(C3=C(C)C)C2C(=O)O)c1
InChIInChI=1S/C20H23NO5/c1-10(2)16-12-6-7-13(16)18(20(23)24)17(12)19(22)21-14-9-11(25-3)5-8-15(14)26-4/h5-9,12-13,17-18H,1-4H3,(H,21,22)(H,23,24)
InChIKeyKBAJQPSPULOBRD-UHFFFAOYSA-N
XLogP3.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 5149816
(1R,2R,3R,4S)-3-[(2,5-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1221065
cis-(1S,2R)-2-[(2,5-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320591
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
(1R,2S,3S,4R)-3-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126380543
2-amino-N-(2,5-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 114997065
(1S,2R,3R,4S)-3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719429
(1S,2S,3R,4R)-3-[[3-[(2,5-dimethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 28695044
(1S,2S,4R,5S,6R,7R)-7-[(2,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124719474
(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118238
N-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112520928
(1R,2R,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 124715609

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 134118142) is 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(OC)c(NC(=O)C2C3C=CC(C3=C(C)C)C2C(=O)O)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KBAJQPSPULOBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-10(2)16-12-6-7-13(16)18(20(23)24)17(12)19(22)21-14-9-11(25-3)5-8-15(14)26-4/h5-9,12-13,17-18H,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 134118142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).