5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene

C30H26BrFO4 — CID 162720813

IUPAC5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(OCCCBr)cc4cccc(F)c4c3O2)cc1
InChIInChI=1S/C30H26BrFO4/c1-33-23-11-7-21(8-12-23)30(22-9-13-24(34-2)14-10-22)16-15-25-27(35-18-4-17-31)19-20-5-3-6-26(32)28(20)29(25)36-30/h3,5-16,19H,4,17-18H2,1-2H3
InChIKeyATQYXKGKXANVKV-UHFFFAOYSA-N
MW549.44 g/mol
LogP7.51
Rot. Bonds8

About 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene

5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene (PubChem CID 162720813) has the molecular formula C30H26BrFO4 and a molecular weight of 549.44 g/mol. Its IUPAC name is 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene.

Molecular Properties

Compound Name5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene
PubChem CID162720813
Molecular FormulaC30H26BrFO4
Molecular Weight549.44 g/mol
Exact Mass548.10
IUPAC Name5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(OCCCBr)cc4cccc(F)c4c3O2)cc1
InChIInChI=1S/C30H26BrFO4/c1-33-23-11-7-21(8-12-23)30(22-9-13-24(34-2)14-10-22)16-15-25-27(35-18-4-17-31)19-20-5-3-6-26(32)28(20)29(25)36-30/h3,5-16,19H,4,17-18H2,1-2H3
InChIKeyATQYXKGKXANVKV-UHFFFAOYSA-N
XLogP7.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.44
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[8,10-difluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromen-5-yl]oxy-8,10-difluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene
CID 162720817
17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene
CID 170543903
3-(2-fluorophenyl)-3-(4-methoxyphenyl)benzo[f]chromene
CID 3104875
methyl 7-methoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 70189268
17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 58299229
5,5-bis(4-methoxyphenyl)-6,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-one
CID 15451135
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
methyl 2,2-bis(4-methoxyphenyl)-7-methylbenzo[h]chromene-5-carboxylate
CID 142000328
3-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)benzo[f]chromene
CID 18916131
10-(4-methoxyphenyl)-25,25-dimethyl-10-phenyl-9-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8(13),11,15(24),16,18,20,22-undecaene
CID 22717430
3,10-bis(4-methoxy-2-propoxyphenyl)-3,10-diphenylchromeno[5,6-f]chromene
CID 178181950
3-(2-fluorophenyl)-3-(4-methoxyphenyl)-[1]benzofuro[3,2-f]chromene
CID 3124844

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene?
The IUPAC name of 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene (CID 162720813) is 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene.
What is the SMILES notation for 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene?
The canonical SMILES for 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(OCCCBr)cc4cccc(F)c4c3O2)cc1.
What is the InChIKey of 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene?
The InChIKey is ATQYXKGKXANVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrFO4/c1-33-23-11-7-21(8-12-23)30(22-9-13-24(34-2)14-10-22)16-15-25-27(35-18-4-17-31)19-20-5-3-6-26(32)28(20)29(25)36-30/h3,5-16,19H,4,17-18H2,1-2H3.
What are the key properties of 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene?
5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene has a molecular weight of 549.44 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropoxy)-10-fluoro-2,2-bis(4-methoxyphenyl)benzo[h]chromene is sourced from PubChem (CID 162720813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).