(4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid

C18H17FINO3 — CID 134328120

IUPAC(4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid
SMILESCN(C(=O)O)C1CCc2c1cc(I)c(OCc1ccccc1)c2F
InChIInChI=1S/C18H17FINO3/c1-21(18(22)23)15-8-7-12-13(15)9-14(20)17(16(12)19)24-10-11-5-3-2-4-6-11/h2-6,9,15H,7-8,10H2,1H3,(H,22,23)
InChIKeyQTSDDGBFESWFSN-UHFFFAOYSA-N
MW441.24 g/mol
LogP4.61
Rot. Bonds4

About (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid

(4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid (PubChem CID 134328120) has the molecular formula C18H17FINO3 and a molecular weight of 441.24 g/mol. Its IUPAC name is (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid.

Molecular Properties

Compound Name(4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid
PubChem CID134328120
Molecular FormulaC18H17FINO3
Molecular Weight441.24 g/mol
Exact Mass441.02
IUPAC Name(4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid
SMILESCN(C(=O)O)C1CCc2c1cc(I)c(OCc1ccccc1)c2F
InChIInChI=1S/C18H17FINO3/c1-21(18(22)23)15-8-7-12-13(15)9-14(20)17(16(12)19)24-10-11-5-3-2-4-6-11/h2-6,9,15H,7-8,10H2,1H3,(H,22,23)
InChIKeyQTSDDGBFESWFSN-UHFFFAOYSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-3,5-dimethoxy-N-methyl-4-phenylmethoxybenzamide
CID 55534185
4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-indene
CID 175348033
methyl (3S)-6,8-diiodo-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 46872337
3,5-dimethoxy-N-methyl-4-phenylmethoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443555
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
3-fluoro-N-methoxy-N-methyl-4,5-bis(phenylmethoxy)benzamide
CID 118460227
N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 176508013
ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
CID 137378527
3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
CID 91682355
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
8-fluoro-10-methoxy-9-phenylmethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 177340064

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid?
The IUPAC name of (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid (CID 134328120) is (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid.
What is the SMILES notation for (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid?
The canonical SMILES for (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid is CN(C(=O)O)C1CCc2c1cc(I)c(OCc1ccccc1)c2F.
What is the InChIKey of (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid?
The InChIKey is QTSDDGBFESWFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FINO3/c1-21(18(22)23)15-8-7-12-13(15)9-14(20)17(16(12)19)24-10-11-5-3-2-4-6-11/h2-6,9,15H,7-8,10H2,1H3,(H,22,23).
What are the key properties of (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid?
(4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid has a molecular weight of 441.24 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl)-methylcarbamic acid is sourced from PubChem (CID 134328120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).