ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid

C31H31NO6 — CID 174058848

IUPACethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(=O)Nc1cccc2c1Cc1ccccc1-2.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H15NO2.2C6H6O.C3H4O2/c1-2-19-16(18)17-15-9-5-8-13-12-7-4-3-6-11(12)10-14(13)15;2*7-6-4-2-1-3-5-6;1-2-3(4)5/h3-9H,2,10H2,1H3,(H,17,18);2*1-5,7H;2H,1H2,(H,4,5)
InChIKeyYJYNVELMYKSWQK-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.87
Rot. Bonds3

About ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid

ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid (PubChem CID 174058848) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid.

Molecular Properties

Compound Nameethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid
PubChem CID174058848
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Nameethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(=O)Nc1cccc2c1Cc1ccccc1-2.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H15NO2.2C6H6O.C3H4O2/c1-2-19-16(18)17-15-9-5-8-13-12-7-4-3-6-11(12)10-14(13)15;2*7-6-4-2-1-3-5-6;1-2-3(4)5/h3-9H,2,10H2,1H3,(H,17,18);2*1-5,7H;2H,1H2,(H,4,5)
InChIKeyYJYNVELMYKSWQK-UHFFFAOYSA-N
XLogP6.87
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-9H-fluorene;prop-2-enoic acid
CID 175512160
bis(9H-fluorene);bis(prop-2-enoic acid)
CID 175756220
9H-fluorene;bis(prop-2-enoic acid)
CID 159231151
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
N-ethyl-9H-fluoren-1-amine
CID 67613408
1-(9H-fluoren-1-yl)prop-2-en-1-one;styrene
CID 162095077
1-(2-chloroethyl)-3-(9H-fluoren-1-yl)urea
CID 67657496
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
benzene;phenol;prop-2-enoic acid
CID 174875932
9H-fluoren-1-ol;prop-1-ene
CID 159607408

Frequently Asked Questions

What is the IUPAC name of ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid?
The IUPAC name of ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid (CID 174058848) is ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid.
What is the SMILES notation for ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid?
The canonical SMILES for ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid is C=CC(=O)O.CCOC(=O)Nc1cccc2c1Cc1ccccc1-2.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid?
The InChIKey is YJYNVELMYKSWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.2C6H6O.C3H4O2/c1-2-19-16(18)17-15-9-5-8-13-12-7-4-3-6-11(12)10-14(13)15;2*7-6-4-2-1-3-5-6;1-2-3(4)5/h3-9H,2,10H2,1H3,(H,17,18);2*1-5,7H;2H,1H2,(H,4,5).
What are the key properties of ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid?
ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid has a molecular weight of 513.59 g/mol, XLogP of 6.87, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(9H-fluoren-1-yl)carbamate;phenol;prop-2-enoic acid is sourced from PubChem (CID 174058848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).