benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

C44H46ClNO6 — CID 159062385

IUPACbenzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCCOC(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.O=C(Cl)c1ccccc1
InChIInChI=1S/C37H41NO5.C7H5ClO/c1-37(2,3)43-36(40)38-22-21-33(34(25-38)42-26-28-17-18-29-11-7-8-14-32(29)24-28)30-19-15-27(16-20-30)10-9-23-41-35(39)31-12-5-4-6-13-31;8-7(9)6-4-2-1-3-5-6/h4-8,11-20,24,33-34H,9-10,21-23,25-26H2,1-3H3;1-5H
InChIKeyJYQAUVSONBIXSR-UHFFFAOYSA-N
MW720.31 g/mol
LogP10.00
Rot. Bonds10

About benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 159062385) has the molecular formula C44H46ClNO6 and a molecular weight of 720.31 g/mol. Its IUPAC name is benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID159062385
Molecular FormulaC44H46ClNO6
Molecular Weight720.31 g/mol
Exact Mass719.30
IUPAC Namebenzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CCCOC(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.O=C(Cl)c1ccccc1
InChIInChI=1S/C37H41NO5.C7H5ClO/c1-37(2,3)43-36(40)38-22-21-33(34(25-38)42-26-28-17-18-29-11-7-8-14-32(29)24-28)30-19-15-27(16-20-30)10-9-23-41-35(39)31-12-5-4-6-13-31;8-7(9)6-4-2-1-3-5-6/h4-8,11-20,24,33-34H,9-10,21-23,25-26H2,1-3H3;1-5H
InChIKeyJYQAUVSONBIXSR-UHFFFAOYSA-N
XLogP10.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.31
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 67542665
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787611
tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 86604453
tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
CID 54214747

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 159062385) is benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CCCOC(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is JYQAUVSONBIXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO5.C7H5ClO/c1-37(2,3)43-36(40)38-22-21-33(34(25-38)42-26-28-17-18-29-11-7-8-14-32(29)24-28)30-19-15-27(16-20-30)10-9-23-41-35(39)31-12-5-4-6-13-31;8-7(9)6-4-2-1-3-5-6/h4-8,11-20,24,33-34H,9-10,21-23,25-26H2,1-3H3;1-5H.
What are the key properties of benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 720.31 g/mol, XLogP of 10.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 159062385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).