[6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate

C35H31NO4 — CID 20541928

IUPAC[6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc3ccc(CCNCc4ccccc4)cc3cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H31NO4/c1-24-8-13-28(14-9-24)34(37)39-32-21-30-17-12-26(18-19-36-23-27-6-4-3-5-7-27)20-31(30)22-33(32)40-35(38)29-15-10-25(2)11-16-29/h3-17,20-22,36H,18-19,23H2,1-2H3
InChIKeyDSSZETNFTGUNDA-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.23
Rot. Bonds9

About [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate

[6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate (PubChem CID 20541928) has the molecular formula C35H31NO4 and a molecular weight of 529.64 g/mol. Its IUPAC name is [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate
PubChem CID20541928
Molecular FormulaC35H31NO4
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Name[6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc3ccc(CCNCc4ccccc4)cc3cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H31NO4/c1-24-8-13-28(14-9-24)34(37)39-32-21-30-17-12-26(18-19-36-23-27-6-4-3-5-7-27)20-31(30)22-33(32)40-35(38)29-15-10-25(2)11-16-29/h3-17,20-22,36H,18-19,23H2,1-2H3
InChIKeyDSSZETNFTGUNDA-UHFFFAOYSA-N
XLogP7.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 6-({[(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-yl]amino}methyl)naphthalene-1-carboxylate
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CID 4787056
3-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropylamino]propyl anthracene-9-carboxylate
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Naphthalen-2-ylmethylcarbamic Acid 3''-Acetylbiphenyl-3-yl Ester
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Benzoic acid 2-{4-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-phenoxy}-ethyl ester
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3-[3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxypropyl-methylamino]propyl anthracene-9-carboxylate
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5-[5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxypentyl-methylamino]pentyl anthracene-9-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate?
The IUPAC name of [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate (CID 20541928) is [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate?
The canonical SMILES for [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc3ccc(CCNCc4ccccc4)cc3cc2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate?
The InChIKey is DSSZETNFTGUNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO4/c1-24-8-13-28(14-9-24)34(37)39-32-21-30-17-12-26(18-19-36-23-27-6-4-3-5-7-27)20-31(30)22-33(32)40-35(38)29-15-10-25(2)11-16-29/h3-17,20-22,36H,18-19,23H2,1-2H3.
What are the key properties of [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate?
[6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate has a molecular weight of 529.64 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 20541928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).