[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone

C27H25BrO4 — CID 18182638

IUPAC[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
SMILESCOc1ccc2c(c1)CCC(c1ccccc1OC)=C2C(=O)c1ccc(OCCBr)cc1
InChIInChI=1S/C27H25BrO4/c1-30-21-12-14-22-19(17-21)9-13-24(23-5-3-4-6-25(23)31-2)26(22)27(29)18-7-10-20(11-8-18)32-16-15-28/h3-8,10-12,14,17H,9,13,15-16H2,1-2H3
InChIKeyQOXZSHQHPNLXEA-UHFFFAOYSA-N
MW493.40 g/mol
LogP6.22
Rot. Bonds8

About [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone

[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone (PubChem CID 18182638) has the molecular formula C27H25BrO4 and a molecular weight of 493.40 g/mol. Its IUPAC name is [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
PubChem CID18182638
Molecular FormulaC27H25BrO4
Molecular Weight493.40 g/mol
Exact Mass492.09
IUPAC Name[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
SMILESCOc1ccc2c(c1)CCC(c1ccccc1OC)=C2C(=O)c1ccc(OCCBr)cc1
InChIInChI=1S/C27H25BrO4/c1-30-21-12-14-22-19(17-21)9-13-24(23-5-3-4-6-25(23)31-2)26(22)27(29)18-7-10-20(11-8-18)32-16-15-28/h3-8,10-12,14,17H,9,13,15-16H2,1-2H3
InChIKeyQOXZSHQHPNLXEA-UHFFFAOYSA-N
XLogP6.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone
CID 10116007
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone
CID 152692188
[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 18182717
[2-(3-bromopropoxy)-4-methoxy-6-phenylmethoxyphenyl]-(4-phenylmethoxyphenyl)methanone
CID 71455011
(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone
CID 20701193
(7-methoxy-4,5-dihydrobenzo[g][2]benzofuran-1-yl)-phenylmethanone
CID 102169217
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
[1-(4-methoxybenzoyl)-6-methyl-3,4-dihydronaphthalen-2-yl] diphenyl phosphate
CID 20648494
[6-methoxy-2-(3-methoxyphenyl)-3,4-dihydronaphthalen-1-yl] acetate
CID 12972206
(6-methoxy-3,4-dihydronaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 10043693
tert-butyl 4-[4-[6-butoxy-2-(2-fluorophenyl)-3,4-dihydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
CID 177266511
7-methoxy-9,10-dihydrophenanthrene-1,4-dione
CID 23251755

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
The IUPAC name of [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone (CID 18182638) is [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone.
What is the SMILES notation for [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
The canonical SMILES for [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone is COc1ccc2c(c1)CCC(c1ccccc1OC)=C2C(=O)c1ccc(OCCBr)cc1.
What is the InChIKey of [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
The InChIKey is QOXZSHQHPNLXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrO4/c1-30-21-12-14-22-19(17-21)9-13-24(23-5-3-4-6-25(23)31-2)26(22)27(29)18-7-10-20(11-8-18)32-16-15-28/h3-8,10-12,14,17H,9,13,15-16H2,1-2H3.
What are the key properties of [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone has a molecular weight of 493.40 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone is sourced from PubChem (CID 18182638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).