benzyl 4-iodonaphthalene-1-carboxylate

C18H13IO2 — CID 138644772

IUPACbenzyl 4-iodonaphthalene-1-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(I)c2ccccc12
InChIInChI=1S/C18H13IO2/c19-17-11-10-16(14-8-4-5-9-15(14)17)18(20)21-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyNRPCAKLDPAKPLT-UHFFFAOYSA-N
MW388.20 g/mol
LogP4.80
Rot. Bonds3

About benzyl 4-iodonaphthalene-1-carboxylate

benzyl 4-iodonaphthalene-1-carboxylate (PubChem CID 138644772) has the molecular formula C18H13IO2 and a molecular weight of 388.20 g/mol. Its IUPAC name is benzyl 4-iodonaphthalene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-iodonaphthalene-1-carboxylate
PubChem CID138644772
Molecular FormulaC18H13IO2
Molecular Weight388.20 g/mol
Exact Mass388.00
IUPAC Namebenzyl 4-iodonaphthalene-1-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc(I)c2ccccc12
InChIInChI=1S/C18H13IO2/c19-17-11-10-16(14-8-4-5-9-15(14)17)18(20)21-12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyNRPCAKLDPAKPLT-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-iodo-5-methoxybenzoate
CID 172646545
benzyl pyrene-1-carboxylate
CID 71374749
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
benzyl benzoate
CID 2345
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 2-bromo-5-iodobenzoate
CID 59166567
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
benzyl 8-phenylmethoxyquinoline-7-carboxylate
CID 77134381

Frequently Asked Questions

What is the IUPAC name of benzyl 4-iodonaphthalene-1-carboxylate?
The IUPAC name of benzyl 4-iodonaphthalene-1-carboxylate (CID 138644772) is benzyl 4-iodonaphthalene-1-carboxylate.
What is the SMILES notation for benzyl 4-iodonaphthalene-1-carboxylate?
The canonical SMILES for benzyl 4-iodonaphthalene-1-carboxylate is O=C(OCc1ccccc1)c1ccc(I)c2ccccc12.
What is the InChIKey of benzyl 4-iodonaphthalene-1-carboxylate?
The InChIKey is NRPCAKLDPAKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IO2/c19-17-11-10-16(14-8-4-5-9-15(14)17)18(20)21-12-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of benzyl 4-iodonaphthalene-1-carboxylate?
benzyl 4-iodonaphthalene-1-carboxylate has a molecular weight of 388.20 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-iodonaphthalene-1-carboxylate is sourced from PubChem (CID 138644772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).