5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate

C16H16ClO4- — CID 7015019

IUPAC5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate
SMILESCc1cc(OCc2ccc(C(=O)[O-])o2)c(C(C)C)cc1Cl
InChIInChI=1S/C16H17ClO4/c1-9(2)12-7-13(17)10(3)6-15(12)20-8-11-4-5-14(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/p-1
InChIKeyANUQQNCJSGEAFZ-UHFFFAOYSA-M
MW307.75 g/mol
LogP3.31
Rot. Bonds5

About 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate (PubChem CID 7015019) has the molecular formula C16H16ClO4- and a molecular weight of 307.75 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate
PubChem CID7015019
Molecular FormulaC16H16ClO4-
Molecular Weight307.75 g/mol
Exact Mass307.07
IUPAC Name5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate
SMILESCc1cc(OCc2ccc(C(=O)[O-])o2)c(C(C)C)cc1Cl
InChIInChI=1S/C16H17ClO4/c1-9(2)12-7-13(17)10(3)6-15(12)20-8-11-4-5-14(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/p-1
InChIKeyANUQQNCJSGEAFZ-UHFFFAOYSA-M
XLogP3.31
TPSA62.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19447024
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-pyridin-4-ylfuran-2-carboxamide
CID 19447010
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393451
N-(1-adamantyl)-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19580675
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19446987
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19447050
N-(4-bromo-2-fluorophenyl)-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19447013
N-[4-[[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19448686
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19448655
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337948
[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572459
[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325278

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate?
The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate (CID 7015019) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate is Cc1cc(OCc2ccc(C(=O)[O-])o2)c(C(C)C)cc1Cl.
What is the InChIKey of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate?
The InChIKey is ANUQQNCJSGEAFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17ClO4/c1-9(2)12-7-13(17)10(3)6-15(12)20-8-11-4-5-14(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate?
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 307.75 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 7015019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).