ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate

C21H22O3 — CID 163766107

IUPACethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc(OCc3ccccc3)ccc2CC1
InChIInChI=1S/C21H22O3/c1-3-23-21(22)19-12-10-17-9-11-18(13-20(17)15(19)2)24-14-16-7-5-4-6-8-16/h4-9,11,13H,3,10,12,14H2,1-2H3
InChIKeyMCKFFNIROFHBHI-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.55
Rot. Bonds5

About ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate

ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 163766107) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate
PubChem CID163766107
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Nameethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc(OCc3ccccc3)ccc2CC1
InChIInChI=1S/C21H22O3/c1-3-23-21(22)19-12-10-17-9-11-18(13-20(17)15(19)2)24-14-16-7-5-4-6-8-16/h4-9,11,13H,3,10,12,14H2,1-2H3
InChIKeyMCKFFNIROFHBHI-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-(4-phenylmethoxybenzoyl)benzoate
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ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
ethyl 3,5,6-trimethyl-1H-indene-2-carboxylate
CID 11644308
1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517
ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
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CID 156760748

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate (CID 163766107) is ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate is CCOC(=O)C1=C(C)c2cc(OCc3ccccc3)ccc2CC1.
What is the InChIKey of ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is MCKFFNIROFHBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-23-21(22)19-12-10-17-9-11-18(13-20(17)15(19)2)24-14-16-7-5-4-6-8-16/h4-9,11,13H,3,10,12,14H2,1-2H3.
What are the key properties of ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate?
ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 163766107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).