1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one

C61H80O13 — CID 161050153

IUPAC1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one
SMILESC.C.C.C.CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.CC(=O)c1ccc(C(C)=O)cc1.COCOC.COc1ccc(C=CC(C)=O)cc1.COc1ccc2cc(C(C)=O)ccc2c1.COc1ccccc1OC
InChIInChI=1S/C13H12O2.C12H12O3.C11H12O2.C10H10O2.C8H10O2.C3H8O2.4CH4/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10;1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;1-9(12)3-4-10-5-7-11(13-2)8-6-10;1-7(11)9-3-5-10(6-4-9)8(2)12;1-9-7-5-3-4-6-8(7)10-2;1-4-3-5-2;;;;/h3-8H,1-2H3;4-6H,1-3H3;3-8H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H2,1-2H3;4*1H4
InChIKeyUCALAOBQHHMVDH-UHFFFAOYSA-N
MW1021.30 g/mol
LogP14.22
Rot. Bonds14

About 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one

1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 161050153) has the molecular formula C61H80O13 and a molecular weight of 1021.30 g/mol. Its IUPAC name is 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID161050153
Molecular FormulaC61H80O13
Molecular Weight1021.30 g/mol
Exact Mass1020.56
IUPAC Name1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one
SMILESC.C.C.C.CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.CC(=O)c1ccc(C(C)=O)cc1.COCOC.COc1ccc(C=CC(C)=O)cc1.COc1ccc2cc(C(C)=O)ccc2c1.COc1ccccc1OC
InChIInChI=1S/C13H12O2.C12H12O3.C11H12O2.C10H10O2.C8H10O2.C3H8O2.4CH4/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10;1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;1-9(12)3-4-10-5-7-11(13-2)8-6-10;1-7(11)9-3-5-10(6-4-9)8(2)12;1-9-7-5-3-4-6-8(7)10-2;1-4-3-5-2;;;;/h3-8H,1-2H3;4-6H,1-3H3;3-8H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H2,1-2H3;4*1H4
InChIKeyUCALAOBQHHMVDH-UHFFFAOYSA-N
XLogP14.22
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.30
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
1-(6-acetylnaphthalen-2-yl)ethanone;1-(4-acetylphenyl)ethanone;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;bis(1-methoxy-4-(4-methoxyphenyl)benzene);bis(1-(6-methoxynaphthalen-2-yl)ethanone);1-(2-methoxyphenyl)ethanone;tris(1-(4-methoxyphenyl)ethanone)
CID 157460440
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
1-(5-methoxynaphthalen-1-yl)ethanone;1-(6-methoxynaphthalen-2-yl)ethanone;1-(3-methoxyphenyl)ethanone;bis(1-(4-methoxyphenyl)ethanone);1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 159692280
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one (CID 161050153) is 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one is C.C.C.C.CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.CC(=O)c1ccc(C(C)=O)cc1.COCOC.COc1ccc(C=CC(C)=O)cc1.COc1ccc2cc(C(C)=O)ccc2c1.COc1ccccc1OC.
What is the InChIKey of 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is UCALAOBQHHMVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2.C12H12O3.C11H12O2.C10H10O2.C8H10O2.C3H8O2.4CH4/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10;1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;1-9(12)3-4-10-5-7-11(13-2)8-6-10;1-7(11)9-3-5-10(6-4-9)8(2)12;1-9-7-5-3-4-6-8(7)10-2;1-4-3-5-2;;;;/h3-8H,1-2H3;4-6H,1-3H3;3-8H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H2,1-2H3;4*1H4.
What are the key properties of 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one?
1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 1021.30 g/mol, XLogP of 14.22, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 161050153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).