(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate

C20H18O5 — CID 101397951

IUPAC(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate
SMILESCC[C@H](C)Oc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C20H18O5/c1-3-13(2)23-16-7-4-14(5-8-16)20(22)24-17-9-10-18-15(12-17)6-11-19(21)25-18/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeySILLGMFTIRUOCF-ZDUSSCGKSA-N
MW338.36 g/mol
LogP4.19
Rot. Bonds5

About (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate

(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate (PubChem CID 101397951) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate.

Molecular Properties

Compound Name(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate
PubChem CID101397951
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate
SMILESCC[C@H](C)Oc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C20H18O5/c1-3-13(2)23-16-7-4-14(5-8-16)20(22)24-17-9-10-18-15(12-17)6-11-19(21)25-18/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeySILLGMFTIRUOCF-ZDUSSCGKSA-N
XLogP4.19
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-6-yl) 4-hexoxybenzoate
CID 101271513
(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816
(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
CID 102494277
[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate
CID 102597311
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
6-(2-oxobutoxy)chromen-2-one
CID 90326922
6-(2-oxopropoxy)chromen-2-one
CID 58420964
4-butan-2-yloxybenzoic acid
CID 5132695
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate?
The IUPAC name of (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate (CID 101397951) is (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate.
What is the SMILES notation for (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate?
The canonical SMILES for (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate is CC[C@H](C)Oc1ccc(C(=O)Oc2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate?
The InChIKey is SILLGMFTIRUOCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18O5/c1-3-13(2)23-16-7-4-14(5-8-16)20(22)24-17-9-10-18-15(12-17)6-11-19(21)25-18/h4-13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate?
(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate has a molecular weight of 338.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate is sourced from PubChem (CID 101397951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).