2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate

C30H24NO5- — CID 54692801

IUPAC2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc([O-])c(C(=O)O)c2)o1
InChIInChI=1S/C30H25NO5/c1-30(2)14-20-26-18-6-4-3-5-16(18)7-9-21(26)31-28(27(20)23(33)15-30)25-12-11-24(36-25)17-8-10-22(32)19(13-17)29(34)35/h3-13,28,31-32H,14-15H2,1-2H3,(H,34,35)/p-1/t28-/m1/s1
InChIKeyOEGFTYGBWOOLPR-MUUNZHRXSA-M
MW478.52 g/mol
LogP6.18
Rot. Bonds3

About 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate

2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate (PubChem CID 54692801) has the molecular formula C30H24NO5- and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate
PubChem CID54692801
Molecular FormulaC30H24NO5-
Molecular Weight478.52 g/mol
Exact Mass478.17
IUPAC Name2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc([O-])c(C(=O)O)c2)o1
InChIInChI=1S/C30H25NO5/c1-30(2)14-20-26-18-6-4-3-5-16(18)7-9-21(26)31-28(27(20)23(33)15-30)25-12-11-24(36-25)17-8-10-22(32)19(13-17)29(34)35/h3-13,28,31-32H,14-15H2,1-2H3,(H,34,35)/p-1/t28-/m1/s1
InChIKeyOEGFTYGBWOOLPR-MUUNZHRXSA-M
XLogP6.18
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate?
The IUPAC name of 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate (CID 54692801) is 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate.
What is the SMILES notation for 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate?
The canonical SMILES for 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(-c2ccc([O-])c(C(=O)O)c2)o1.
What is the InChIKey of 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate?
The InChIKey is OEGFTYGBWOOLPR-MUUNZHRXSA-M. The full InChI is InChI=1S/C30H25NO5/c1-30(2)14-20-26-18-6-4-3-5-16(18)7-9-21(26)31-28(27(20)23(33)15-30)25-12-11-24(36-25)17-8-10-22(32)19(13-17)29(34)35/h3-13,28,31-32H,14-15H2,1-2H3,(H,34,35)/p-1/t28-/m1/s1.
What are the key properties of 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate?
2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate has a molecular weight of 478.52 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[5-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]phenolate is sourced from PubChem (CID 54692801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).