3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid

C33H26O6 — CID 67302275

IUPAC3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid
SMILESCC(OC(=O)C=CC1c2ccccc2-c2cccc(C=CC(=O)O)c21)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C33H26O6/c1-33(37-24-12-4-2-5-13-24,38-25-14-6-3-7-15-25)39-31(36)22-20-29-27-17-9-8-16-26(27)28-18-10-11-23(32(28)29)19-21-30(34)35/h2-22,29H,1H3,(H,34,35)
InChIKeyNTOLBTTWQWLWSM-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.83
Rot. Bonds9

About 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid

3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid (PubChem CID 67302275) has the molecular formula C33H26O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid
PubChem CID67302275
Molecular FormulaC33H26O6
Molecular Weight518.57 g/mol
Exact Mass518.17
IUPAC Name3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid
SMILESCC(OC(=O)C=CC1c2ccccc2-c2cccc(C=CC(=O)O)c21)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C33H26O6/c1-33(37-24-12-4-2-5-13-24,38-25-14-6-3-7-15-25)39-31(36)22-20-29-27-17-9-8-16-26(27)28-18-10-11-23(32(28)29)19-21-30(34)35/h2-22,29H,1H3,(H,34,35)
InChIKeyNTOLBTTWQWLWSM-UHFFFAOYSA-N
XLogP6.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid (CID 67302275) is 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid is CC(OC(=O)C=CC1c2ccccc2-c2cccc(C=CC(=O)O)c21)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid?
The InChIKey is NTOLBTTWQWLWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O6/c1-33(37-24-12-4-2-5-13-24,38-25-14-6-3-7-15-25)39-31(36)22-20-29-27-17-9-8-16-26(27)28-18-10-11-23(32(28)29)19-21-30(34)35/h2-22,29H,1H3,(H,34,35).
What are the key properties of 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid?
3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid has a molecular weight of 518.57 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-(1,1-diphenoxyethoxy)-3-oxoprop-1-enyl]-9H-fluoren-1-yl]prop-2-enoic acid is sourced from PubChem (CID 67302275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).