1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene

C30H26FIO2 — CID 90752737

IUPAC1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene
SMILESCc1cc(I)c2c(c1)CCC2Oc1ccc(OCc2ccccc2)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C30H26FIO2/c1-20-15-23-9-13-29(30(23)27(32)16-20)34-26-12-14-28(33-19-22-5-3-2-4-6-22)24(18-26)17-21-7-10-25(31)11-8-21/h2-8,10-12,14-16,18,29H,9,13,17,19H2,1H3
InChIKeyRQTWKLLONXKXAK-UHFFFAOYSA-N
MW564.44 g/mol
LogP7.97
Rot. Bonds7

About 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene

1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene (PubChem CID 90752737) has the molecular formula C30H26FIO2 and a molecular weight of 564.44 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene
PubChem CID90752737
Molecular FormulaC30H26FIO2
Molecular Weight564.44 g/mol
Exact Mass564.10
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene
SMILESCc1cc(I)c2c(c1)CCC2Oc1ccc(OCc2ccccc2)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C30H26FIO2/c1-20-15-23-9-13-29(30(23)27(32)16-20)34-26-12-14-28(33-19-22-5-3-2-4-6-22)24(18-26)17-21-7-10-25(31)11-8-21/h2-8,10-12,14-16,18,29H,9,13,17,19H2,1H3
InChIKeyRQTWKLLONXKXAK-UHFFFAOYSA-N
XLogP7.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 21110598
ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90944825
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
2,6-diiodo-4-[(4-phenylmethoxyphenyl)methyl]phenol
CID 54243876
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072
8-chloro-4-methyl-2-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 165370307
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
CID 91468453
CID 91468453
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate
CID 143339875
1-fluoro-3-[(4-fluorophenyl)methoxy]-5-methylbenzene
CID 143178239

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene (CID 90752737) is 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene is Cc1cc(I)c2c(c1)CCC2Oc1ccc(OCc2ccccc2)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene?
The InChIKey is RQTWKLLONXKXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FIO2/c1-20-15-23-9-13-29(30(23)27(32)16-20)34-26-12-14-28(33-19-22-5-3-2-4-6-22)24(18-26)17-21-7-10-25(31)11-8-21/h2-8,10-12,14-16,18,29H,9,13,17,19H2,1H3.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene?
1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene has a molecular weight of 564.44 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-7-iodo-5-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 90752737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).