5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid

C23H19NO5 — CID 89449270

IUPAC5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc3c(c2)CCc2cc(C4(OC=O)CC4)ccc2-3)c1C(=O)O
InChIInChI=1S/C23H19NO5/c1-13-20(22(26)27)21(29-24-13)16-4-6-18-14(10-16)2-3-15-11-17(5-7-19(15)18)23(8-9-23)28-12-25/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,27)
InChIKeyZRKPAVKJMWVQOB-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.28
Rot. Bonds5

About 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid

5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 89449270) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID89449270
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(-c2ccc3c(c2)CCc2cc(C4(OC=O)CC4)ccc2-3)c1C(=O)O
InChIInChI=1S/C23H19NO5/c1-13-20(22(26)27)21(29-24-13)16-4-6-18-14(10-16)2-3-15-11-17(5-7-19(15)18)23(8-9-23)28-12-25/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,27)
InChIKeyZRKPAVKJMWVQOB-UHFFFAOYSA-N
XLogP4.28
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid (CID 89449270) is 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid is Cc1noc(-c2ccc3c(c2)CCc2cc(C4(OC=O)CC4)ccc2-3)c1C(=O)O.
What is the InChIKey of 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is ZRKPAVKJMWVQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-13-20(22(26)27)21(29-24-13)16-4-6-18-14(10-16)2-3-15-11-17(5-7-19(15)18)23(8-9-23)28-12-25/h4-7,10-12H,2-3,8-9H2,1H3,(H,26,27).
What are the key properties of 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid?
5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 389.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-formyloxycyclopropyl)-9,10-dihydrophenanthren-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 89449270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).