1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione

C30H33BrO5 — CID 71659032

IUPAC1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione
SMILESCOc1cc(CCC(=O)CC(=O)CCc2ccc(Br)cc2)cc(OCc2ccccc2)c1OC(C)C
InChIInChI=1S/C30H33BrO5/c1-21(2)36-30-28(34-3)17-24(18-29(30)35-20-23-7-5-4-6-8-23)12-16-27(33)19-26(32)15-11-22-9-13-25(31)14-10-22/h4-10,13-14,17-18,21H,11-12,15-16,19-20H2,1-3H3
InChIKeyXHFUUGODKDHTJO-UHFFFAOYSA-N
MW553.49 g/mol
LogP6.92
Rot. Bonds14

About 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione

1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione (PubChem CID 71659032) has the molecular formula C30H33BrO5 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione
PubChem CID71659032
Molecular FormulaC30H33BrO5
Molecular Weight553.49 g/mol
Exact Mass552.15
IUPAC Name1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione
SMILESCOc1cc(CCC(=O)CC(=O)CCc2ccc(Br)cc2)cc(OCc2ccccc2)c1OC(C)C
InChIInChI=1S/C30H33BrO5/c1-21(2)36-30-28(34-3)17-24(18-29(30)35-20-23-7-5-4-6-8-23)12-16-27(33)19-26(32)15-11-22-9-13-25(31)14-10-22/h4-10,13-14,17-18,21H,11-12,15-16,19-20H2,1-3H3
InChIKeyXHFUUGODKDHTJO-UHFFFAOYSA-N
XLogP6.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 16567430
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
N-[(2S)-4-phenylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 30803663
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
3-methoxy-N'-(3-phenylpropanoyl)-4-propan-2-yloxybenzohydrazide
CID 7972010
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
N-[(3-phenylmethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55843576

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione?
The IUPAC name of 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione (CID 71659032) is 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione is COc1cc(CCC(=O)CC(=O)CCc2ccc(Br)cc2)cc(OCc2ccccc2)c1OC(C)C.
What is the InChIKey of 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione?
The InChIKey is XHFUUGODKDHTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrO5/c1-21(2)36-30-28(34-3)17-24(18-29(30)35-20-23-7-5-4-6-8-23)12-16-27(33)19-26(32)15-11-22-9-13-25(31)14-10-22/h4-10,13-14,17-18,21H,11-12,15-16,19-20H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione?
1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione has a molecular weight of 553.49 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione is sourced from PubChem (CID 71659032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).