(2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one

C50H48O8 — CID 139043364

IUPAC(2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
SMILESCOc1ccc2cc([C@H](C)C(=O)c3ccc([C@@H]4OC=CCCO4)cc3)ccc2c1.COc1ccc2cc([C@H](C)C(=O)c3ccc([C@@H]4OC=CCCO4)cc3)ccc2c1
InChIInChI=1S/2C25H24O4/c2*1-17(20-9-10-22-16-23(27-2)12-11-21(22)15-20)24(26)18-5-7-19(8-6-18)25-28-13-3-4-14-29-25/h2*3,5-13,15-17,25H,4,14H2,1-2H3/t2*17-,25+/m00/s1
InChIKeyHITJFNFJUNREDY-RBNDEXSXSA-N
MW776.93 g/mol
LogP11.57
Rot. Bonds10

About (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one

(2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one (PubChem CID 139043364) has the molecular formula C50H48O8 and a molecular weight of 776.93 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
PubChem CID139043364
Molecular FormulaC50H48O8
Molecular Weight776.93 g/mol
Exact Mass776.33
IUPAC Name(2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
SMILESCOc1ccc2cc([C@H](C)C(=O)c3ccc([C@@H]4OC=CCCO4)cc3)ccc2c1.COc1ccc2cc([C@H](C)C(=O)c3ccc([C@@H]4OC=CCCO4)cc3)ccc2c1
InChIInChI=1S/2C25H24O4/c2*1-17(20-9-10-22-16-23(27-2)12-11-21(22)15-20)24(26)18-5-7-19(8-6-18)25-28-13-3-4-14-29-25/h2*3,5-13,15-17,25H,4,14H2,1-2H3/t2*17-,25+/m00/s1
InChIKeyHITJFNFJUNREDY-RBNDEXSXSA-N
XLogP11.57
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

C.I. Vat Green 1
CID 31410
9-(4-Methoxyphenyl)Phenalen-1-One
CID 2754648
CD 2665
CID 216241
Palanthrene Cyanine B
CID 78162
17,18-Dihydrodinaphtho(1',2',3':3,4;3'',2'',1'':9,10)perylo(1,12-efg)(1,4)dioxocin-5,10-dione
CID 73555234
Naphthalen-1-yl-(4-phenethyloxynaphthalen-1-yl)methanone
CID 44427443
4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44562044
(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 155563007
(2E)-6-Methoxy-2-[(naphthalen-2-YL)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one
CID 46505770
4-(4-Methoxyphenyl)phenalen-1-one
CID 11044357
4-(4-Carboxyphenyl)-7-[(2,6-dimethylphenyl)methoxy]naphthalene-2-carboxylic acid
CID 42630690
4-(4-Acetylphenyl)-7-[(2,6-dimethylphenyl)methoxy]naphthalene-2-carboxylic acid
CID 59590492

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one (CID 139043364) is (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one is COc1ccc2cc([C@H](C)C(=O)c3ccc([C@@H]4OC=CCCO4)cc3)ccc2c1.COc1ccc2cc([C@H](C)C(=O)c3ccc([C@@H]4OC=CCCO4)cc3)ccc2c1.
What is the InChIKey of (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
The InChIKey is HITJFNFJUNREDY-RBNDEXSXSA-N. The full InChI is InChI=1S/2C25H24O4/c2*1-17(20-9-10-22-16-23(27-2)12-11-21(22)15-20)24(26)18-5-7-19(8-6-18)25-28-13-3-4-14-29-25/h2*3,5-13,15-17,25H,4,14H2,1-2H3/t2*17-,25+/m00/s1.
What are the key properties of (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?
(2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one has a molecular weight of 776.93 g/mol, XLogP of 11.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-4,5-dihydro-1,3-dioxepin-2-yl]phenyl]-2-(6-methoxynaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 139043364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).