(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate

C28H22O4 — CID 58800525

IUPAC(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(OC(=O)c3ccc4cc(C(C)=O)ccc4c3)ccc1-2
InChIInChI=1S/C28H22O4/c1-17(29)18-3-4-20-14-23(8-5-19(20)13-18)28(30)32-25-10-12-27-22(16-25)7-6-21-15-24(31-2)9-11-26(21)27/h3-5,8-16H,6-7H2,1-2H3
InChIKeyWBYJPBCSTMFGDM-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.04
Rot. Bonds4

About (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate

(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate (PubChem CID 58800525) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate
PubChem CID58800525
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(OC(=O)c3ccc4cc(C(C)=O)ccc4c3)ccc1-2
InChIInChI=1S/C28H22O4/c1-17(29)18-3-4-20-14-23(8-5-19(20)13-18)28(30)32-25-10-12-27-22(16-25)7-6-21-15-24(31-2)9-11-26(21)27/h3-5,8-16H,6-7H2,1-2H3
InChIKeyWBYJPBCSTMFGDM-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
1-ethyl-4-methoxybenzene;1-(6-ethylnaphthalen-2-yl)ethanone;methane;methoxymethane
CID 158794651
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate
CID 171734138

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate?
The IUPAC name of (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate (CID 58800525) is (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate.
What is the SMILES notation for (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate?
The canonical SMILES for (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate is COc1ccc2c(c1)CCc1cc(OC(=O)c3ccc4cc(C(C)=O)ccc4c3)ccc1-2.
What is the InChIKey of (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate?
The InChIKey is WBYJPBCSTMFGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-17(29)18-3-4-20-14-23(8-5-19(20)13-18)28(30)32-25-10-12-27-22(16-25)7-6-21-15-24(31-2)9-11-26(21)27/h3-5,8-16H,6-7H2,1-2H3.
What are the key properties of (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate?
(7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-9,10-dihydrophenanthren-2-yl) 6-acetylnaphthalene-2-carboxylate is sourced from PubChem (CID 58800525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).