cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate

C23H23NO5 — CID 5262568

IUPACcyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
SMILESO=C(OC1CCCCC1)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C23H23NO5/c25-21(20-14-16-6-4-5-9-19(16)23(27)29-20)24-17-12-10-15(11-13-17)22(26)28-18-7-2-1-3-8-18/h4-6,9-13,18,20H,1-3,7-8,14H2,(H,24,25)
InChIKeySPPKENPFSGWYOJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.90
Rot. Bonds4

About cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate

cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate (PubChem CID 5262568) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
PubChem CID5262568
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namecyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
SMILESO=C(OC1CCCCC1)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C23H23NO5/c25-21(20-14-16-6-4-5-9-19(16)23(27)29-20)24-17-12-10-15(11-13-17)22(26)28-18-7-2-1-3-8-18/h4-6,9-13,18,20H,1-3,7-8,14H2,(H,24,25)
InChIKeySPPKENPFSGWYOJ-UHFFFAOYSA-N
XLogP3.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
CID 41009789
cyclododecyl 4-acetamidobenzoate
CID 3973983

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
The IUPAC name of cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate (CID 5262568) is cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate is O=C(OC1CCCCC1)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
The InChIKey is SPPKENPFSGWYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c25-21(20-14-16-6-4-5-9-19(16)23(27)29-20)24-17-12-10-15(11-13-17)22(26)28-18-7-2-1-3-8-18/h4-6,9-13,18,20H,1-3,7-8,14H2,(H,24,25).
What are the key properties of cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 5262568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).