propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate

C17H17ClO6 — CID 28913606

IUPACpropan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
SMILESCOc1cc(C=O)cc(Cl)c1OCc1ccc(C(=O)OC(C)C)o1
InChIInChI=1S/C17H17ClO6/c1-10(2)23-17(20)14-5-4-12(24-14)9-22-16-13(18)6-11(8-19)7-15(16)21-3/h4-8,10H,9H2,1-3H3
InChIKeyOIGMSHLQQDIMTC-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.90
Rot. Bonds7

About propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate

propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate (PubChem CID 28913606) has the molecular formula C17H17ClO6 and a molecular weight of 352.77 g/mol. Its IUPAC name is propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
PubChem CID28913606
Molecular FormulaC17H17ClO6
Molecular Weight352.77 g/mol
Exact Mass352.07
IUPAC Namepropan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
SMILESCOc1cc(C=O)cc(Cl)c1OCc1ccc(C(=O)OC(C)C)o1
InChIInChI=1S/C17H17ClO6/c1-10(2)23-17(20)14-5-4-12(24-14)9-22-16-13(18)6-11(8-19)7-15(16)21-3/h4-8,10H,9H2,1-3H3
InChIKeyOIGMSHLQQDIMTC-UHFFFAOYSA-N
XLogP3.90
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-[(2-chloro-6-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913618
propan-2-yl 5-[(2-bromo-3-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
CID 28913596
propan-2-yl 5-[(2-chlorophenoxy)methyl]furan-2-carboxylate
CID 19578393
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzaldehyde
CID 43646171
ethyl 5-[(5-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylate
CID 28913576
methyl 5-[(2,6-dimethoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 7695683
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxybenzaldehyde
CID 2227802
3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 882398
3-chloro-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-methoxybenzaldehyde
CID 28897739

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate (CID 28913606) is propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate is COc1cc(C=O)cc(Cl)c1OCc1ccc(C(=O)OC(C)C)o1.
What is the InChIKey of propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
The InChIKey is OIGMSHLQQDIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO6/c1-10(2)23-17(20)14-5-4-12(24-14)9-22-16-13(18)6-11(8-19)7-15(16)21-3/h4-8,10H,9H2,1-3H3.
What are the key properties of propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate?
propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate has a molecular weight of 352.77 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(2-chloro-4-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 28913606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).