4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate

C23H28ClNO6 — CID 174370471

IUPAC4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate
SMILESCc1ccc(CC2(O)CCN(CCOC(=O)Cl)CC2)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C16H22ClNO3.C7H6O3/c1-13-2-4-14(5-3-13)12-16(20)6-8-18(9-7-16)10-11-21-15(17)19;8-6-3-1-5(2-4-6)7(9)10/h2-5,20H,6-12H2,1H3;1-4,8H,(H,9,10)
InChIKeyFDPOKDYDGMUXQB-UHFFFAOYSA-N
MW449.93 g/mol
LogP3.83
Rot. Bonds6

About 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate

4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate (PubChem CID 174370471) has the molecular formula C23H28ClNO6 and a molecular weight of 449.93 g/mol. Its IUPAC name is 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate.

Molecular Properties

Compound Name4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate
PubChem CID174370471
Molecular FormulaC23H28ClNO6
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate
SMILESCc1ccc(CC2(O)CCN(CCOC(=O)Cl)CC2)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C16H22ClNO3.C7H6O3/c1-13-2-4-14(5-3-13)12-16(20)6-8-18(9-7-16)10-11-21-15(17)19;8-6-3-1-5(2-4-6)7(9)10/h2-5,20H,6-12H2,1H3;1-4,8H,(H,9,10)
InChIKeyFDPOKDYDGMUXQB-UHFFFAOYSA-N
XLogP3.83
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate?
The IUPAC name of 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate (CID 174370471) is 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate.
What is the SMILES notation for 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate?
The canonical SMILES for 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate is Cc1ccc(CC2(O)CCN(CCOC(=O)Cl)CC2)cc1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate?
The InChIKey is FDPOKDYDGMUXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3.C7H6O3/c1-13-2-4-14(5-3-13)12-16(20)6-8-18(9-7-16)10-11-21-15(17)19;8-6-3-1-5(2-4-6)7(9)10/h2-5,20H,6-12H2,1H3;1-4,8H,(H,9,10).
What are the key properties of 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate?
4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate has a molecular weight of 449.93 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzoic acid;2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl carbonochloridate is sourced from PubChem (CID 174370471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).