N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide

C18H13NO4 — CID 170381140

IUPACN-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIInChI=1S/C18H13NO4/c1-11(20)19-8-2-3-12-4-6-14-15-7-5-13(21)10-17(15)23-18(22)16(14)9-12/h4-7,9-10,21H,8H2,1H3,(H,19,20)
InChIKeyPBBBDHLNGCMRHV-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.14
Rot. Bonds1

About N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide

N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide (PubChem CID 170381140) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
PubChem CID170381140
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC NameN-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIInChI=1S/C18H13NO4/c1-11(20)19-8-2-3-12-4-6-14-15-7-5-13(21)10-17(15)23-18(22)16(14)9-12/h4-7,9-10,21H,8H2,1H3,(H,19,20)
InChIKeyPBBBDHLNGCMRHV-UHFFFAOYSA-N
XLogP2.14
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
CID 164597958
CID 153050234
CID 153050234
3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one
CID 167569200
9-(3,8-dihydroxy-6-oxobenzo[c]chromen-9-yl)-3,8-dihydroxybenzo[c]chromen-6-one
CID 11510769
8-[(dimethylamino)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 170381068
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509
holmium;8-(3-methoxyprop-1-ynyl)-3H-benzo[c]chromen-3-id-6-one
CID 164598448
2-(dimethylamino)-N-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)acetamide
CID 164598121
8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one
CID 167638745
8-hydroxy-3-nitrosobenzo[c]chromen-6-one
CID 144622401
(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
CID 19929885
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
The IUPAC name of N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide (CID 170381140) is N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide is CC(=O)NCC#Cc1ccc2c(c1)c(=O)oc1cc(O)ccc12.
What is the InChIKey of N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
The InChIKey is PBBBDHLNGCMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(20)19-8-2-3-12-4-6-14-15-7-5-13(21)10-17(15)23-18(22)16(14)9-12/h4-7,9-10,21H,8H2,1H3,(H,19,20).
What are the key properties of N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide has a molecular weight of 307.31 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide is sourced from PubChem (CID 170381140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).