3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid

C27H15IO6 — CID 142497545

IUPAC3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid
SMILESC#CC(CO)Oc1c(C(=O)O)cccc1C1=C2C(=C(C(=O)I)C1=O)c1cccc3cccc2c13
InChIInChI=1S/C27H15IO6/c1-2-14(12-29)34-25-17(10-5-11-18(25)27(32)33)22-20-15-8-3-6-13-7-4-9-16(19(13)15)21(20)23(24(22)30)26(28)31/h1,3-11,14,29H,12H2,(H,32,33)
InChIKeyQCECWEKEKFPYJH-UHFFFAOYSA-N
MW562.32 g/mol
LogP4.13
Rot. Bonds6

About 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid

3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid (PubChem CID 142497545) has the molecular formula C27H15IO6 and a molecular weight of 562.32 g/mol. Its IUPAC name is 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid
PubChem CID142497545
Molecular FormulaC27H15IO6
Molecular Weight562.32 g/mol
Exact Mass561.99
IUPAC Name3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid
SMILESC#CC(CO)Oc1c(C(=O)O)cccc1C1=C2C(=C(C(=O)I)C1=O)c1cccc3cccc2c13
InChIInChI=1S/C27H15IO6/c1-2-14(12-29)34-25-17(10-5-11-18(25)27(32)33)22-20-15-8-3-6-13-7-4-9-16(19(13)15)21(20)23(24(22)30)26(28)31/h1,3-11,14,29H,12H2,(H,32,33)
InChIKeyQCECWEKEKFPYJH-UHFFFAOYSA-N
XLogP4.13
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.32
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
CID 142354615
7-(2-ethynyl-5-oxo-2,3-dihydro-1,4-benzodioxepin-9-yl)-8-oxo-N,N-di(propan-2-yl)cyclopenta[a]acenaphthylene-9-carboxamide
CID 167147220
cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
CID 144977269
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073
3-ethynyl-2-propan-2-yloxybenzoic acid
CID 87613067
5-iodoanthracene-1-carboxylic acid
CID 139609518
lithium;hydride;3-iodo-2-iodooxybenzoic acid
CID 173171906
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
methane;9-(morpholine-4-carbonyl)-7-(2-prop-2-ynoxyphenyl)cyclopenta[a]acenaphthylen-8-one;morpholin-4-yl(10-oxahexacyclo[14.7.1.02,15.03,12.04,9.020,24]tetracosa-1(23),2,4,6,8,12,14,16,18,20(24),21-undecaen-14-yl)methanone
CID 157243542
N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide
CID 142354618

Frequently Asked Questions

What is the IUPAC name of 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid?
The IUPAC name of 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid (CID 142497545) is 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid.
What is the SMILES notation for 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid?
The canonical SMILES for 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid is C#CC(CO)Oc1c(C(=O)O)cccc1C1=C2C(=C(C(=O)I)C1=O)c1cccc3cccc2c13.
What is the InChIKey of 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid?
The InChIKey is QCECWEKEKFPYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15IO6/c1-2-14(12-29)34-25-17(10-5-11-18(25)27(32)33)22-20-15-8-3-6-13-7-4-9-16(19(13)15)21(20)23(24(22)30)26(28)31/h1,3-11,14,29H,12H2,(H,32,33).
What are the key properties of 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid?
3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid has a molecular weight of 562.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-carboniodidoyl-8-oxocyclopenta[a]acenaphthylen-7-yl)-2-(1-hydroxybut-3-yn-2-yloxy)benzoic acid is sourced from PubChem (CID 142497545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).