methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate

C30H20O4 — CID 14593436

IUPACmethyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C1\c3ccccc3-c3ccc(C(=O)OC)cc31)c1ccccc1-2
InChIInChI=1S/C30H20O4/c1-33-29(31)17-11-13-21-19-7-3-5-9-23(19)27(25(21)15-17)28-24-10-6-4-8-20(24)22-14-12-18(16-26(22)28)30(32)34-2/h3-16H,1-2H3/b28-27+
InChIKeyDHAJPKXBCLWYDY-BYYHNAKLSA-N
MW444.49 g/mol
LogP6.23
Rot. Bonds2

About methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate

methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate (PubChem CID 14593436) has the molecular formula C30H20O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate.

Molecular Properties

Compound Namemethyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
PubChem CID14593436
Molecular FormulaC30H20O4
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Namemethyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C1\c3ccccc3-c3ccc(C(=O)OC)cc31)c1ccccc1-2
InChIInChI=1S/C30H20O4/c1-33-29(31)17-11-13-21-19-7-3-5-9-23(19)27(25(21)15-17)28-24-10-6-4-8-20(24)22-14-12-18(16-26(22)28)30(32)34-2/h3-16H,1-2H3/b28-27+
InChIKeyDHAJPKXBCLWYDY-BYYHNAKLSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 9,9'-spirobi[fluorene]-2,2'-dicarboxylate
CID 634796
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
CID 50936707
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 10-(3-methoxycarbonyl-10-oxo-9H-anthracen-9-yl)-9-oxo-10H-anthracene-2-carboxylate
CID 4639370
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 9-hydroxy-9-(trifluoromethyl)fluorene-3-carboxylate
CID 59492606
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
ethane;methyl naphthalene-2-carboxylate
CID 143895262

Frequently Asked Questions

What is the IUPAC name of methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate?
The IUPAC name of methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate (CID 14593436) is methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate.
What is the SMILES notation for methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate?
The canonical SMILES for methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate is COC(=O)c1ccc2c(c1)/C(=C1\c3ccccc3-c3ccc(C(=O)OC)cc31)c1ccccc1-2.
What is the InChIKey of methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate?
The InChIKey is DHAJPKXBCLWYDY-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H20O4/c1-33-29(31)17-11-13-21-19-7-3-5-9-23(19)27(25(21)15-17)28-24-10-6-4-8-20(24)22-14-12-18(16-26(22)28)30(32)34-2/h3-16H,1-2H3/b28-27+.
What are the key properties of methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate?
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate is sourced from PubChem (CID 14593436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).