1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one

C31H30O4 — CID 59695892

IUPAC1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCOc2ccc(-c3ccc4cc(OCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C31H30O4/c1-3-5-6-19-33-30-18-13-26-20-25(7-8-27(26)21-30)23-9-14-28(15-10-23)34-22-35-29-16-11-24(12-17-29)31(32)4-2/h4,7-18,20-21H,2-3,5-6,19,22H2,1H3
InChIKeyDYBADRFIRKCKGR-UHFFFAOYSA-N
MW466.58 g/mol
LogP7.86
Rot. Bonds12

About 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one

1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one (PubChem CID 59695892) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one
PubChem CID59695892
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCOc2ccc(-c3ccc4cc(OCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C31H30O4/c1-3-5-6-19-33-30-18-13-26-20-25(7-8-27(26)21-30)23-9-14-28(15-10-23)34-22-35-29-16-11-24(12-17-29)31(32)4-2/h4,7-18,20-21H,2-3,5-6,19,22H2,1H3
InChIKeyDYBADRFIRKCKGR-UHFFFAOYSA-N
XLogP7.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
CID 158543500
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one (CID 59695892) is 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(OCOc2ccc(-c3ccc4cc(OCCCCC)ccc4c3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one?
The InChIKey is DYBADRFIRKCKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4/c1-3-5-6-19-33-30-18-13-26-20-25(7-8-27(26)21-30)23-9-14-28(15-10-23)34-22-35-29-16-11-24(12-17-29)31(32)4-2/h4,7-18,20-21H,2-3,5-6,19,22H2,1H3.
What are the key properties of 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one?
1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one has a molecular weight of 466.58 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 59695892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).